Jiang Hualiang
#111,814
Most Influential Person Now
Chinese scientist
Jiang Hualiang's AcademicInfluence.com Rankings
Jiang Hualiangchemistry Degrees
Chemistry
#2212
World Rank
#3088
Historical Rank
Organic Chemistry
#319
World Rank
#385
Historical Rank
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Chemistry
Jiang Hualiang's Degrees
- PhD Chemistry Peking University
Why Is Jiang Hualiang Influential?
(Suggest an Edit or Addition)According to Wikipedia, Jiang Hualiang was a Chinese pharmacist who served as director of the Shanghai Institute of Materia Medica, and an academician of the Chinese Academy of Sciences. Jiang was a member of the China Democratic League. He was a member of the 10th and 12th National Committee of the Chinese People's Political Consultative Conference.
Jiang Hualiang's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors (2020) (2463)
- Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease (2020) (928)
- Structural basis for inhibition of the RNA-dependent RNA polymerase from SARS-CoV-2 by remdesivir (2020) (835)
- Predicting protein–protein interactions based only on sequences information (2007) (801)
- SPHINGOSINE-1-PHOSPHATE: A MISSING COFACTOR FOR THE E3 UBIQUITIN LIGASE TRAF2 (2010) (691)
- Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser (2014) (647)
- Structure of the CCR5 Chemokine Receptor–HIV Entry Inhibitor Maraviroc Complex (2013) (612)
- Halogen bonding--a novel interaction for rational drug design? (2009) (489)
- Structural Basis for Molecular Recognition at Serotonin Receptors (2013) (460)
- Molecular Mimicry Regulates ABA Signaling by SnRK2 Kinases and PP2C Phosphatases (2012) (410)
- Small-Molecule Targeting of Oncogenic FTO Demethylase in Acute Myeloid Leukemia. (2019) (378)
- Meclofenamic acid selectively inhibits FTO demethylation of m6A over ALKBH5 (2014) (373)
- Structure of the human P2Y12 receptor in complex with an antithrombotic drug (2014) (337)
- Agonist-bound structure of the human P2Y12 receptor (2014) (287)
- Two disparate ligand-binding sites in the human P2Y1 receptor (2015) (286)
- Thymine DNA glycosylase specifically recognizes 5-carboxylcytosine-modified DNA (2012) (283)
- Pushing the boundaries of molecular representation for drug discovery with graph attention mechanism. (2020) (280)
- Development of cell-active N6-methyladenosine RNA demethylase FTO inhibitor. (2012) (240)
- Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients (2020) (234)
- Binding interaction of quercetin-3-β-galactoside and its synthetic derivatives with SARS-CoV 3CLpro: Structure–activity relationship studies reveal salient pharmacophore features (2006) (231)
- Conformational transition of amyloid β-peptide (2005) (225)
- Computational drug discovery (2012) (210)
- Mechanically induced titin kinase activation studied by force-probe molecular dynamics simulations. (2005) (201)
- Structural insight into substrate preference for TET-mediated oxidation (2015) (191)
- A Nonproton Ligand Sensor in the Acid-Sensing Ion Channel (2010) (175)
- Cinanserin Is an Inhibitor of the 3C-Like Proteinase of Severe Acute Respiratory Syndrome Coronavirus and Strongly Reduces Virus Replication In Vitro (2005) (171)
- The 2009 pandemic H1N1 neuraminidase N1 lacks the 150-cavity in its active site (2010) (169)
- In silico ADME/T modelling for rational drug design (2015) (162)
- Structure of the full-length glucagon class B G protein-coupled receptor (2017) (157)
- Arctigenin Effectively Ameliorates Memory Impairment in Alzheimer's Disease Model Mice Targeting Both β-Amyloid Production and Clearance (2013) (157)
- Inhibition of human copper trafficking by a small molecule significantly attenuates cancer cell proliferation. (2015) (156)
- Structural basis for allosteric, substrate-dependent stimulation of SIRT1 activity by resveratrol (2015) (155)
- pH-dependent Conformational Flexibility of the SARS-CoV Main Proteinase (Mpro) Dimer: Molecular Dynamics Simulations and Multiple X-ray Structure Analyses (2005) (154)
- A series of alpha-heterocyclic carboxaldehyde thiosemicarbazones inhibit topoisomerase IIalpha catalytic activity. (2010) (151)
- Structural and Functional Analysis of Laninamivir and its Octanoate Prodrug Reveals Group Specific Mechanisms for Influenza NA Inhibition (2011) (143)
- Protein cysteine phosphorylation of SarA/MgrA family transcriptional regulators mediates bacterial virulence and antibiotic resistance (2012) (143)
- Low dose of hydroxychloroquine reduces fatality of critically ill patients with COVID-19 (2020) (137)
- D-Alanine:D-alanine ligase as a new target for the flavonoids quercetin and apigenin. (2008) (131)
- Discovery of baicalin and baicalein as novel, natural product inhibitors of SARS-CoV-2 3CL protease in vitro (2020) (130)
- Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target (2019) (128)
- The nucleocapsid protein of SARS coronavirus has a high binding affinity to the human cellular heterogeneous nuclear ribonucleoprotein A1 (2005) (124)
- Structures of the Omicron Spike trimer with ACE2 and an anti-Omicron antibody (2022) (122)
- Three flavonoids targeting the β‐hydroxyacyl‐acyl carrier protein dehydratase from Helicobacter pylori: Crystal structure characterization with enzymatic inhibition assay (2008) (120)
- Virtual screening on natural products for discovering active compounds and target information. (2003) (119)
- Antiinfective therapy with a small molecule inhibitor of Staphylococcus aureus sortase (2014) (110)
- A simple and convenient copper-catalyzed tandem synthesis of quinoline-2-carboxylates at room temperature. (2009) (109)
- Nucleocapsid protein of SARS coronavirus tightly binds to human cyclophilin A (2004) (109)
- Structure-based drug design, virtual screening and high-throughput screening rapidly identify antiviral leads targeting COVID-19 (2020) (105)
- Structural and Functional Characterization of Falcipain-2, a Hemoglobinase from the Malarial Parasite Plasmodium falciparum* (2006) (105)
- Rapid and efficient Pd-catalyzed Sonogashira coupling of aryl chlorides. (2008) (103)
- TransformerCPI: improving compound-protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments (2020) (103)
- Flexibility of aromatic residues in the active-site gorge of acetylcholinesterase: X-ray versus molecular dynamics. (2008) (103)
- Extensive Crosstalk between O-GlcNAcylation and Phosphorylation Regulates Akt Signaling (2012) (103)
- Utilization of halogen bond in lead optimization: a case study of rational design of potent phosphodiesterase type 5 (PDE5) inhibitors. (2011) (102)
- Efficient iron-catalyzed N-arylation of aryl halides with amines. (2008) (101)
- Syntheses of triazole-modified zanamivir analogues via click chemistry and anti-AIV activities. (2006) (98)
- Small-molecule targeting of a diapophytoene desaturase inhibits S. aureus virulence. (2016) (98)
- Structure of the glucagon receptor in complex with a glucagon analogue (2018) (97)
- Structure-based discovery of inhibitors of the YycG histidine kinase: New chemical leads to combat Staphylococcus epidermidis infections (2006) (97)
- Conformational states of the full-length glucagon receptor (2015) (93)
- Chimmitecan, a Novel 9-Substituted Camptothecin, with Improved Anticancer Pharmacologic Profiles In vitro and In vivo (2007) (92)
- Progress in clinical, pharmacological, chemical and structural biological studies of huperzine A: a drug of traditional chinese medicine origin for the treatment of Alzheimer's disease. (2003) (91)
- Identification of an epitope of SARS-coronavirus nucleocapsid protein (2003) (90)
- Enterovirus 71 and Coxsackievirus A16 3C Proteases: Binding to Rupintrivir and Their Substrates and Anti-Hand, Foot, and Mouth Disease Virus Drug Design (2011) (87)
- Discovering potent small molecule inhibitors of cyclophilin A using de novo drug design approach. (2009) (86)
- Asymmetric one-pot sequential Mannich/hydroamination reaction by organo- and gold catalysts: synthesis of spiro[pyrrolidin-3,2'-oxindole] derivatives. (2013) (85)
- Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets (2009) (85)
- Structural insights into the human D1 and D2 dopamine receptor signaling complexes (2021) (84)
- Identifying novel selective non-nucleoside DNA methyltransferase 1 inhibitors through docking-based virtual screening. (2014) (84)
- Facile Creation of 3-Indolyl-3-hydroxy-2-oxindoles by an Organocatalytic Enantioselective Friedel–Crafts Reaction of Indoles with Isatins (2010) (83)
- Two adjacent mutations on the dimer interface of SARS coronavirus 3C-like protease cause different conformational changes in crystal structure☆ (2009) (83)
- Quorum-sensing agr mediates bacterial oxidation response via an intramolecular disulfide redox switch in the response regulator AgrA (2012) (82)
- Peptide deformylase is a potential target for anti‐Helicobacter pylori drugs: Reverse docking, enzymatic assay, and X‐ray crystallography validation (2006) (82)
- How does huperzine A enter and leave the binding gorge of acetylcholinesterase? Steered molecular dynamics simulations. (2003) (82)
- Crystal Structure of HAb18G/CD147 (2008) (81)
- Astemizole arrests the proliferation of cancer cells by disrupting the EZH2-EED interaction of polycomb repressive complex 2. (2014) (80)
- New technologies in computer-aided drug design: Toward target identification and new chemical entity discovery (2006) (79)
- Structures and mechanism for the design of highly potent glucocorticoids (2014) (78)
- Structural insights into the lipid and ligand regulation of serotonin receptors (2021) (78)
- A 3D model of SARS_CoV 3CL proteinase and its inhibitors design by virtual screening. (2003) (78)
- Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations. (2012) (77)
- C-X...H contacts in biomolecular systems: how they contribute to protein-ligand binding affinity. (2009) (76)
- Artificial intelligence in drug design (2018) (75)
- Microwave-assisted synthesis of quinazolinone derivatives by efficient and rapid iron-catalyzed cyclization in water (2009) (75)
- Free energy landscape for the binding process of Huperzine A to acetylcholinesterase (2013) (75)
- D77, one benzoic acid derivative, functions as a novel anti-HIV-1 inhibitor targeting the interaction between integrase and cellular LEDGF/p75. (2008) (74)
- SHAFTS: a hybrid approach for 3D molecular similarity calculation. 2. Prospective case study in the discovery of diverse p90 ribosomal S6 protein kinase 2 inhibitors to suppress cell migration. (2011) (74)
- Carboxyl terminus of severe acute respiratory syndrome coronavirus nucleocapsid protein: self-association analysis and nucleic acid binding characterization. (2006) (73)
- Pharmacophore-based virtual screening and biological evaluation of small molecule inhibitors for protein arginine methylation. (2012) (73)
- Structural basis for inhibition of the SARS-CoV-2 RNA polymerase by suramin (2021) (73)
- Steered molecular dynamics simulation on the binding of NNRTI to HIV-1 RT. (2003) (72)
- Conformational transition pathway in the allosteric process of human glucokinase (2006) (71)
- A Direct Amine‐Palladium Acetate Cocatalyzed Saegusa Oxidation Reaction of Unmodified Aldehydes to α,β‐Unsaturated Aldehydes (2009) (71)
- Computational methods for drug design and discovery: focus on China (2013) (70)
- Naturally occurring homoisoflavonoids function as potent protein tyrosine kinase inhibitors by c-Src-based high-throughput screening. (2008) (70)
- Mapping the functional binding sites of cholesterol in β2-adrenergic receptor by long-time molecular dynamics simulations. (2013) (69)
- Small-Molecule Targeting of E3 Ligase Adaptor SPOP in Kidney Cancer. (2016) (68)
- Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding (2013) (68)
- Differentiation of Cation-π Bonding from Cation-π Intermolecular Interactions: A Quantum Chemistry Study Using Density-Functional Theory and Morokuma Decomposition Methods (2003) (67)
- The Multiplicity, Strength, and Nature of the Interaction of Nucleobases with Alkaline and Alkaline Earth Metal Cations: A Density Functional Theory Investigation (2004) (67)
- SARS-CoV-2 envelope protein causes acute respiratory distress syndrome (ARDS)-like pathological damages and constitutes an antiviral target (2020) (67)
- Discovery of novel small molecule inhibitors of dengue viral NS2B-NS3 protease using virtual screening and scaffold hopping. (2012) (67)
- Molecular docking and 3-D-QSAR studies on the possible antimalarial mechanism of artemisinin analogues. (2002) (67)
- A novel class of antagonists for the FFAs receptor GPR40. (2009) (66)
- Molecular Basis of NDM-1, a New Antibiotic Resistance Determinant (2011) (66)
- Discovery of Selective Inhibitors Against EBNA1 via High Throughput In Silico Virtual Screening (2010) (65)
- Molecular Dynamics Simulations on SDF-1α: Binding with CXCR4 Receptor (2003) (65)
- Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease (2021) (65)
- Severe Acute Respiratory Syndrome Coronavirus 3C-like Proteinase N Terminus Is Indispensable for Proteolytic Activity but Not for Enzyme Dimerization (2005) (65)
- Full-length human GLP-1 receptor structure without orthosteric ligands (2020) (64)
- Identification of novel falcipain-2 inhibitors as potential antimalarial agents through structure-based virtual screening. (2009) (64)
- Biochemical characterization and inhibitor discovery of shikimate dehydrogenase from Helicobacter pylori (2006) (64)
- Structural Basis for Catalytic and Inhibitory Mechanisms of β-Hydroxyacyl-acyl Carrier Protein Dehydratase (FabZ)* (2008) (63)
- Site of metabolism prediction for six biotransformations mediated by cytochromes P450 (2009) (63)
- Conformational dynamics of the nicotinic acetylcholine receptor channel: a 35-ns molecular dynamics simulation study. (2005) (63)
- Mutation of Gly-11 on the Dimer Interface Results in the Complete Crystallographic Dimer Dissociation of Severe Acute Respiratory Syndrome Coronavirus 3C-like Protease (2008) (63)
- Gold-catalyzed intramolecular hydroamination of terminal alkynes in aqueous media: efficient and regioselective synthesis of indole-1-carboxamides (2009) (63)
- Focused combinatorial library design based on structural diversity, druglikeness and binding affinity score. (2005) (63)
- Recent Advances in Neuraminidase Inhibitor Development as Anti‐influenza Drugs (2012) (63)
- Dynamic PIP2 interactions with voltage sensor elements contribute to KCNQ2 channel gating (2013) (62)
- Inherent Dynamics of the Acid-Sensing Ion Channel 1 Correlates with the Gating Mechanism (2009) (62)
- Gold-catalyzed one-pot cascade construction of highly functionalized pyrrolo[1,2-a]quinolin-1(2H)-ones. (2009) (61)
- Structure-Activity Relationship and Substrate-Dependent Phenomena in Effects of Ginsenosides on Activities of Drug-Metabolizing P450 Enzymes (2008) (61)
- Molecular Determinants of Magnolol Targeting Both RXRα and PPARγ (2011) (61)
- Salvianolic Acid A, a Novel Matrix Metalloproteinase-9 Inhibitor, Prevents Cardiac Remodeling in Spontaneously Hypertensive Rats (2013) (60)
- 2,2′,4′‐Trihydroxychalcone from Glycyrrhiza glabra as a new specific BACE1 inhibitor efficiently ameliorates memory impairment in mice (2010) (60)
- Efficient iron/copper cocatalyzed S-arylations of thiols with aryl halides. (2009) (60)
- Discovery of Highly Potent, Selective, and Orally Efficacious p300/CBP Histone Acetyltransferases Inhibitors. (2020) (60)
- Chemical and biochemical approaches in the study of histone methylation and demethylation (2012) (59)
- The HNF1α-regulated lncRNA HNF1A-AS1 reverses the malignancy of hepatocellular carcinoma by enhancing the phosphatase activity of SHP-1 (2018) (59)
- Ligand-free iron/copper cocatalyzed N-arylations of aryl halides with amines under microwave irradiation (2010) (59)
- (+)-Rutamarin as a Dual Inducer of Both GLUT4 Translocation and Expression Efficiently Ameliorates Glucose Homeostasis in Insulin-Resistant Mice (2012) (59)
- Novel anti-Alzheimer’s dimer bis(7)-Cognitin: Cellular and molecular mechanisms of neuroprotection through multiple targets (2011) (58)
- Regioselective synthesis of 3-benzazepinones and unexpected 5-bromo-3-benzazepinones. (2010) (58)
- Farnesoid X Receptor Induces GLUT4 Expression Through FXR Response Element in the GLUT4 Promoter (2008) (58)
- Conformational transition of amyloid beta-peptide. (2005) (58)
- Binding analyses between Human PPARgamma-LBD and ligands. (2004) (58)
- In vitro biochemical and thermodynamic characterization of nucleocapsid protein of SARS (2004) (57)
- Novel thiophene derivatives as PTP1B inhibitors with selectivity and cellular activity. (2010) (57)
- Potent Antitumor Activities and Structure Basis of the Chiral β-Lactam Bridged Analogue of Combretastatin A-4 Binding to Tubulin. (2016) (57)
- Discovery and optimization of 1,3,4-trisubstituted-pyrazolone derivatives as novel, potent, and nonsteroidal farnesoid X receptor (FXR) selective antagonists. (2012) (57)
- Identification of matrine as a promising novel drug for hepatic steatosis and glucose intolerance with HSP72 as an upstream target (2015) (57)
- Exploring transition pathway and free-energy profile of large-scale protein conformational change by combining normal mode analysis and umbrella sampling molecular dynamics. (2014) (56)
- Iron Deprivation Suppresses Hepatocellular Carcinoma Growth in Experimental Studies (2011) (56)
- Inhibitor discovery targeting the intermediate structure of beta-amyloid peptide on the conformational transition pathway: implications in the aggregation mechanism of beta-amyloid peptide. (2006) (56)
- Cell-permeable iminocoumarine-based fluorescent dyes for mitochondria. (2011) (56)
- Copper-catalyzed intramolecular cyclization to N-substituted 1,3-dihydrobenzimidazol-2-ones. (2008) (56)
- Residues on the Dimer Interface of SARS Coronavirus 3C-like Protease: Dimer Stability Characterization and Enzyme Catalytic Activity Analysis (2007) (56)
- Gold(I)-catalyzed tandem transformation: a simple approach for the synthesis of pyrrolo/pyrido[2,1-a][1,3]benzoxazinones and pyrrolo/pyrido[2,1-a]quinazolinones. (2010) (56)
- Asymmetric total synthesis and identification of tetrahydroprotoberberine derivatives as new antipsychotic agents possessing a dopamine D(1), D(2) and serotonin 5-HT(1A) multi-action profile. (2013) (55)
- Metal-free synthesis of 2-substituted (N, O, C) benzothiazoles via an intramolecular C-S bond formation. (2010) (55)
- Structural Switching of Staphylococcus aureus Clp Protease (2011) (55)
- Direct oxidation of beta-aryl substituted aldehydes to alpha,beta-unsaturated aldehydes promoted by an o-anisidine-Pd(OAc)2 co-catalyst. (2009) (55)
- Elucidating the druggable interface of protein−protein interactions using fragment docking and coevolutionary analysis (2016) (55)
- A New Rapid and Effective Chemistry Space Filter in Recognizing a Druglike Database (2005) (54)
- Rhodium(III)-Catalyzed Site-Selective C-H Alkylation and Arylation of Pyridones Using Organoboron Reagents. (2016) (54)
- Mechanics of Channel Gating of the Nicotinic Acetylcholine Receptor (2008) (54)
- An expedient Pd/DBU mediated cyanation of aryl/heteroaryl bromides with K4[Fe(CN)6]. (2012) (53)
- JX06 Selectively Inhibits Pyruvate Dehydrogenase Kinase PDK1 by a Covalent Cysteine Modification. (2015) (53)
- How Does Ammonium Interact with Aromatic Groups? A Density Functional Theory (DFT/B3LYP) Investigation (2000) (53)
- Inhibitory mode of 1,5-diarylpyrazole derivatives against cyclooxygenase-2 and cyclooxygenase-1: molecular docking and 3D QSAR analyses. (2002) (53)
- Backdoor opening mechanism in acetylcholinesterase based on X‐ray crystallography and molecular dynamics simulations (2011) (53)
- Ligand‐binding regulation of LXR/RXR and LXR/PPAR heterodimerizations: SPR technology‐based kinetic analysis correlated with molecular dynamics simulation (2005) (53)
- Computational simulations of interactions of scorpion toxins with the voltage-gated potassium ion channel. (2004) (53)
- S9, a Novel Anticancer Agent, Exerts Its Anti-Proliferative Activity by Interfering with Both PI3K-Akt-mTOR Signaling and Microtubule Cytoskeleton (2009) (52)
- Salvicine Functions as Novel Topoisomerase II Poison by Binding to ATP Pocket (2006) (52)
- Efficient iron/copper cocatalyzed alkynylation of aryl iodides with terminal alkynes. (2008) (52)
- SR-rich motif plays a pivotal role in recombinant SARS coronavirus nucleocapsid protein multimerization. (2005) (52)
- Induced‐fit or preexisting equilibrium dynamics? Lessons from protein crystallography and MD simulations on acetylcholinesterase and implications for structure‐based drug design (2008) (52)
- Discovery and Optimization of Novel, Selective Histone Methyltransferase SET7 Inhibitors by Pharmacophore- and Docking-Based Virtual Screening. (2015) (51)
- Enzyme-Dependent [4 + 2] Cycloaddition Depends on Lid-like Interaction of the N-Terminal Sequence with the Catalytic Core in PyrI4. (2016) (50)
- Possible Pathway(s) of Metyrapone Egress from the Active Site of Cytochrome P450 3A4: A Molecular Dynamics Simulation (2007) (50)
- The gating charge pathway of an epilepsy-associated potassium channel accommodates chemical ligands (2013) (50)
- Microwave-assisted efficient and convenient synthesis of 2,4(1H,3H)-quinazolinediones and 2-thioxoquinazolines. (2008) (50)
- Inhibition of GPR40 protects MIN6 β cells from palmitate‐induced ER stress and apoptosis (2012) (50)
- Computational Screening for Active Compounds Targeting Protein Sequences: Methodology and Experimental Validation (2011) (49)
- In Silico target fishing: addressing a “Big Data” problem by ligand-based similarity rankings with data fusion (2014) (49)
- Quantum/Classical Mechanical Comparison of Cation−π Interactions between Tetramethylammonium and Benzene (2001) (49)
- Design, synthesis, and interaction study of quinazoline-2(1H)-thione derivatives as novel potential Bcl-xL inhibitors. (2010) (49)
- Design, synthesis, and structure-activity relationships of haloenol lactones: site-directed and isozyme-selective glutathione S-transferase inhibitors. (2004) (49)
- Synergistic Neuroprotection by Bis(7)-tacrine via Concurrent Blockade of N-Methyl-d-aspartate Receptors and Neuronal Nitric-Oxide Synthase (2007) (48)
- Gold-catalyzed tandem reaction in water: an efficient and convenient synthesis of fused polycyclic indoles (2012) (48)
- Synthesis and antitumor evaluation of a novel series of triaminotriazine derivatives. (2007) (48)
- POSSIBLE PATHWAY(S) OF TESTOSTERONE EGRESS FROM THE ACTIVE SITE OF CYTOCHROME P450 2B1: A STEERED MOLECULAR DYNAMICS SIMULATION (2005) (48)
- GAsDock: a new approach for rapid flexible docking based on an improved multi-population genetic algorithm. (2004) (48)
- Dynamic mechanism of E2020 binding to acetylcholinesterase: a steered molecular dynamics simulation. (2005) (48)
- Metal-free tandem reaction in water: An efficient and regioselective synthesis of 3-hydroxyisoindolin-1-ones (2010) (48)
- Structure-based design and synthesis of C-1- and C-4-modified analogs of zanamivir as neuraminidase inhibitors. (2013) (48)
- Structural basis for signal recognition and transduction by platelet-activating-factor receptor (2018) (47)
- Mechanism of NS2B-Mediated Activation of NS3pro in Dengue Virus: Molecular Dynamics Simulations and Bioassays (2008) (47)
- Probing ligand binding modes of human cytochrome P450 2J2 by homology modeling, molecular dynamics simulation, and flexible molecular docking (2008) (47)
- Novel cyclophilin D inhibitors derived from quinoxaline exhibit highly inhibitory activity against rat mitochondrial swelling and Ca2+ uptake/release (2005) (47)
- Novel Bayesian classification models for predicting compounds blocking hERG potassium channels (2014) (46)
- The spike protein of severe acute respiratory syndrome (SARS) is cleaved in virus infected Vero-E6 cells (2004) (46)
- Silver‐Catalyzed Intramolecular Cyclization of o‐(1‐Alkynyl)benzamides: Efficient Synthesis of (1H)‐Isochromen‐1‐imines (2009) (46)
- Severe acute respiratory syndrome coronavirus membrane protein interacts with nucleocapsid protein mostly through their carboxyl termini by electrostatic attraction (2005) (46)
- Natural product juglone targets three key enzymes from Helicobacter pylori: inhibition assay with crystal structure characterization (2008) (46)
- Brownian dynamics simulations of the recognition of the scorpion toxin maurotoxin with the voltage-gated potassium ion channels. (2002) (45)
- Bis-huperzine B: highly potent and selective acetylcholinesterase inhibitors. (2005) (45)
- Structure-based discovery of potassium channel blockers from natural products: virtual screening and electrophysiological assay testing. (2003) (45)
- Danthron Functions as a Retinoic X Receptor Antagonist by Stabilizing Tetramers of the Receptor* (2010) (45)
- Residues Asp164 and Glu165 at the substrate entryway function potently in substrate orientation of alanine racemase from E. coli: Enzymatic characterization with crystal structure analysis (2008) (44)
- Discovery and Rational Design of Natural-Product-Derived 2-Phenyl-3,4-dihydro-2H-benzo[f]chromen-3-amine Analogs as Novel and Potent Dipeptidyl Peptidase 4 (DPP-4) Inhibitors for the Treatment of Type 2 Diabetes. (2016) (44)
- Highly diastereo- and enantioselective synthesis of syn-β-substituted tryptophans via asymmetric Michael addition of a chiral equivalent of nucleophilic glycine and sulfonylindoles. (2011) (44)
- DC260126: A Small-Molecule Antagonist of GPR40 that Protects against Pancreatic β-Cells Dysfunction in db/db Mice (2013) (44)
- Efficient copper-promoted N-arylations of aryl halides with amines. (2008) (44)
- Computational insights into the mechanism of ligand unbinding and selectivity of estrogen receptors. (2009) (44)
- Structural insights into lipid and ligand regulation of serotonin receptors (2019) (44)
- Gold(I)‐Catalyzed One‐Pot Tandem Coupling/Cyclization: An Efficient Synthesis of Pyrrolo‐/Pyrido[2,1‐b]benzo[d][1,3]oxazin‐ 1‐ones (2010) (44)
- Network modelling reveals the mechanism underlying colitis-associated colon cancer and identifies novel combinatorial anti-cancer targets (2015) (43)
- Discovering novel chemical inhibitors of human cyclophilin A: Virtual screening, synthesis, and bioassay (2005) (43)
- Generative Models for De Novo Drug Design. (2021) (43)
- Gold- and Silver-Catalyzed Intramolecular Hydroamination of Terminal Alkynes: Water-Triggered Chemo- and Regioselective Synthesis of Fused Tricyclic Xanthines (2009) (43)
- Enzymatic activity characterization of SARS coronavirus 3C-like protease by fluorescence resonance energy transfer technique (2005) (43)
- Hyrtiosal, a PTP1B Inhibitor from the Marine Sponge Hyrtios erectus, Shows Extensive Cellular Effects on PI3K/AKT Activation, Glucose Transport, and TGFβ/Smad2 Signaling (2007) (42)
- Molecular docking and 3D QSAR studies on 1-amino-2-phenyl-4-(piperidin-1-yl)-butanes based on the structural modeling of human CCR5 receptor. (2004) (42)
- Small envelope protein E of SARS: cloning, expression, purification, CD determination, and bioinformatics analysis. (2003) (42)
- Deep Learning Enhancing Kinome-Wide Polypharmacology Profiling: Model Construction and Experiment Validation. (2020) (42)
- Potent, Selective, and Cell Active Protein Arginine Methyltransferase 5 (PRMT5) Inhibitor Developed by Structure-Based Virtual Screening and Hit Optimization. (2017) (41)
- FTY720 Induces Apoptosis of M2 Subtype Acute Myeloid Leukemia Cells by Targeting Sphingolipid Metabolism and Increasing Endogenous Ceramide Levels (2014) (41)
- Synthesis of Pyrrolo[1,2-a]quinoxalines via gold(I)-mediated cascade reactions. (2011) (41)
- Structural Determinants of Binding the Seven-transmembrane Domain of the Glucagon-like Peptide-1 Receptor (GLP-1R)* (2016) (41)
- Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination. (2009) (41)
- Dopamine D1 receptor agonist and D2 receptor antagonist effects of the natural product (-)-stepholidine: molecular modeling and dynamics simulations. (2007) (41)
- The Dipeptide H‐Trp‐Glu‐OH Shows Highly Antagonistic Activity against PPARγ: Bioassay with Molecular Modeling Simulation (2006) (41)
- Malonyl‐CoA: acyl carrier protein transacylase from Helicobacter pylori: Crystal structure and its interaction with acyl carrier protein (2007) (41)
- Natural products as a gold mine for selective matrix metalloproteinases inhibitors. (2012) (40)
- Copper(I)-catalyzed one-pot synthesis of 2H-1,4-benzoxazin-3-(4H)-ones from o-halophenols and 2-chloroacetamides. (2009) (40)
- Influence of the water molecule on cation-pi interaction: ab initio second order Møller-Plesset perturbation theory (MP2) calculations. (2005) (40)
- Natural product vindoline stimulates insulin secretion and efficiently ameliorates glucose homeostasis in diabetic murine models. (2013) (40)
- AST1306, A Novel Irreversible Inhibitor of the Epidermal Growth Factor Receptor 1 and 2, Exhibits Antitumor Activity Both In Vitro and In Vivo (2011) (40)
- Graph neural networks for automated de novo drug design. (2021) (39)
- Deoxyelephantopin inhibits cancer cell proliferation and functions as a selective partial agonist against PPARgamma. (2008) (39)
- Characterization and inhibitor discovery of one novel malonyl‐CoA: Acyl carrier protein transacylase (MCAT) from Helicobacter pylori (2006) (39)
- Design and synthesis of small molecule RhoA inhibitors: a new promising therapy for cardiovascular diseases? (2011) (39)
- Selective activation of TWIK-related acid-sensitive K+ 3 subunit–containing channels is analgesic in rodent models (2019) (39)
- Helix Unfolding/Refolding Characterizes the Functional Dynamics of Staphylococcus aureus Clp Protease* (2013) (39)
- Binding competition to the POPG lipid bilayer of Ca2+, Mg2+, Na+, and K+ in different ion mixtures and biological implication. (2013) (39)
- Structural Basis for Retinoic X Receptor Repression on the Tetramer* (2011) (39)
- Identification and synthesis of N'-(2-oxoindolin-3-ylidene)hydrazide derivatives against c-Met kinase. (2011) (39)
- A sesquiterpene quinone, dysidine, from the sponge Dysidea villosa, activates the insulin pathway through inhibition of PTPases (2009) (39)
- Effect of cation–π interaction on NMR: A theoretical investigation on complexes of Li+, Na+, Be2+, and Mg2+ with aromatics (2006) (39)
- Detailed mechanism for AmtB conducting NH4+/NH3: molecular dynamics simulations. (2007) (39)
- Elucidating the inhibiting mode of AHPBA derivatives against HIV-1 protease and building predictive 3D-QSAR models. (2002) (39)
- Microwave‐Assisted Synthesis of 2‐Amino‐thiophene‐3‐Carboxylic Derivatives Under Solvent‐Free Conditions (2005) (39)
- Atomic Level Characterization of the Nonproton Ligand-sensing Domain of ASIC3 Channels* (2011) (38)
- Glycyrrhetinic acid induces cytoprotective autophagy via the inositol-requiring enzyme 1α-c-Jun N-terminal kinase cascade in non-small cell lung cancer cells (2015) (38)
- Insights into ligand selectivity in estrogen receptor isoforms: molecular dynamics simulations and binding free energy calculations. (2008) (38)
- Brownian dynamics simulations of the recognition of the scorpion toxin P05 with the small-conductance calcium-activated potassium channels. (2002) (37)
- Targeting the Hsp90-Cdc37-client protein interaction to disrupt Hsp90 chaperone machinery (2018) (37)
- Design and development of an oral remdesivir derivative VV116 against SARS-CoV-2 (2021) (37)
- Discovery and biological evaluation of vinylsulfonamide derivatives as highly potent, covalent TEAD autopalmitoylation inhibitors. (2019) (37)
- Fluorescence and molecular dynamics studies of the acetylcholine receptor γM4 transmembrane peptide in reconstituted systems (2005) (37)
- Highly Enantioselective Michael Addition of 2-Oxindole- 3-carboxylate Esters to Nitroolefins Promoted by Cinchona Alkaloid-Thiourea-Brønsted Acid Cocatalysts (2012) (37)
- Microwave-Assisted One-Pot Synthesis of Pyrazolone Derivatives under Solvent-Free Conditions (2010) (37)
- Strategy for discovering chemical inhibitors of human cyclophilin a: focused library design, virtual screening, chemical synthesis and bioassay. (2006) (37)
- Discovering novel quercetin-3-O-amino acid-esters as a new class of Src tyrosine kinase inhibitors (2008) (37)
- A quantum mechanics/molecular mechanics study on the hydrolysis mechanism of New Delhi metallo-β-lactamase-1 (2013) (37)
- Discovery of Novel Acetohydroxyacid Synthase Inhibitors as Active Agents against Mycobacterium tuberculosis by Virtual Screening and Bioassay (2013) (36)
- Noncovalent interaction or chemical bonding between alkaline earth cations and benzene? A quantum chemistry study using MP2 and density-functional theory methods (2001) (36)
- Structures of the human dopamine D3 receptor-Gi complexes. (2021) (36)
- Study on dual-site inhibitors of acetylcholinesterase: Highly potent derivatives of bis- and bifunctional huperzine B. (2007) (36)
- Estimation of acute oral toxicity in rat using local lazy learning (2014) (36)
- Catalytic Mechanism Investigation of Lysine-Specific Demethylase 1 (LSD1): A Computational Study (2011) (36)
- Binding investigation of human 5-lipoxygenase with its inhibitors by SPR technology correlating with molecular docking simulation. (2006) (35)
- Highly enantio- and diastereoselective mannich reactions of chiral Ni(II) glycinates with amino sulfones. Efficient asymmetric synthesis of aromatic alpha,beta-diamino acids. (2008) (35)
- Discovery and mechanism study of SIRT1 activators that promote the deacetylation of fluorophore-labeled substrate. (2013) (35)
- Structural basis for the regulation of cysteine-protease activity by a new class of protease inhibitors in Plasmodium. (2011) (35)
- A yeast two-hybrid technology-based system for the discovery of PPARgamma agonist and antagonist. (2004) (35)
- Gold-catalyzed Michael addition/intramolecular annulation cascade: an effective pathway for the chemoselective- and regioselective synthesis of tetracyclic indole derivatives in water (2013) (35)
- Discovering Severe Acute Respiratory Syndrome Coronavirus 3CL Protease Inhibitors: Virtual Screening, Surface Plasmon Resonance, and Fluorescence Resonance Energy Transfer Assays (2006) (35)
- A fluorometric assay of SIRT1 deacetylation activity through quantification of nicotinamide adenine dinucleotide. (2009) (34)
- Oleanolic acid derivative NPLC441 potently stimulates glucose transport in 3T3-L1 adipocytes via a multi-target mechanism. (2008) (34)
- Structure basis of bigelovin as a selective RXR agonist with a distinct binding mode. (2011) (34)
- Silver-catalyzed intramolecular hydroamination of alkynes in aqueous media: efficient and regioselective synthesis for fused benzimidazoles (2011) (34)
- One novel quinoxaline derivative as a potent human cyclophilin A inhibitor shows highly inhibitory activity against mouse spleen cell proliferation (2006) (34)
- Machine-Learning-Assisted Approach for Discovering Novel Inhibitors Targeting Bromodomain-Containing Protein 4. (2017) (34)
- Silver- and gold-mediated domino transformation: a strategy for synthesizing benzo[e]indolo[1,2-a]pyrrolo/pyrido[2,1-c][1,4]diazepine-3,9-diones. (2011) (34)
- N18: a computational investigation (1998) (34)
- Quantitative proteomic analysis reveals the neuroprotective effects of huperzine A for amyloid beta treated neuroblastoma N2a cells (2013) (34)
- Dynamic mechanism for the autophosphorylation of CheA histidine kinase: molecular dynamics simulations. (2005) (34)
- Design, synthesis and biological evaluation of novel 6-alkenylamides substituted of 4-anilinothieno[2,3-d]pyrimidines as irreversible epidermal growth factor receptor inhibitors. (2014) (34)
- Neuraminidase pharmacophore model derived from diverse classes of inhibitors. (2006) (33)
- Design and synthesis of small molecular dual inhibitor of falcipain-2 and dihydrofolate reductase as antimalarial agent. (2012) (33)
- TarPred: a web application for predicting therapeutic and side effect targets of chemical compounds (2015) (33)
- Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors. (2014) (33)
- Arctigenin Efficiently Enhanced Sedentary Mice Treadmill Endurance (2011) (32)
- Discovery and SAR of thiazolidine-2,4-dione analogues as insulin-like growth factor-1 receptor (IGF-1R) inhibitors via hierarchical virtual screening. (2010) (32)
- Effects of HO-/MeO-PBDEs on androgen receptor: in vitro investigation and helix 12-involved MD simulation. (2013) (32)
- Multiple Pharmacophore Models Combined with Molecular Docking: A Reliable Way for Efficiently Identifying Novel PDE4 Inhibitors with High Structural Diversity (2010) (32)
- Molecular cloning, expression, purification, and mass spectrometric characterization of 3C-like protease of SARS coronavirus (2003) (32)
- Microwave-assisted efficient copper-promoted N-arylation of amines with arylboronic acids. (2008) (32)
- Migration of PIP2 lipids on voltage-gated potassium channel surface influences channel deactivation (2015) (32)
- Discovery of Helicobacter pylori shikimate kinase inhibitors: bioassay and molecular modeling. (2007) (32)
- Mechanism of dopamine binding and allosteric modulation of the human D1 dopamine receptor (2021) (32)
- SNX10 (sorting nexin 10) inhibits colorectal cancer initiation and progression by controlling autophagic degradation of SRC (2020) (32)
- Design and structure-based study of new potential FKBP12 inhibitors. (2003) (32)
- Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density-Functional Theory (DFT) and ab Initio Second Order Møller-Plesset Perturbation Theory (MP2) Calculations (2001) (31)
- 7-Chloroarctinone-b as a new selective PPARγ antagonist potently blocks adipocyte differentiation (2009) (31)
- Syntheses, crystal structures and properties of Zn(II) and Cd(II) complexes derived from N-(o-nitrophenyl)-N′-(methoxycarbonyl) thiourea(H2omt) and 2,2′-bipyridine(bpy) or o-phenanthroline(phen) (1998) (31)
- Pd-catalyzed cascade Heck-Saegusa: direct synthesis of enals from aryl iodides and allyl alcohol. (2010) (31)
- Structural basis for activation of the growth hormone-releasing hormone receptor (2020) (31)
- Putative hAPN receptor binding sites in SARS_CoV spike protein. (2003) (31)
- Novel Hsp90 inhibitor platycodin D disrupts Hsp90/Cdc37 complex and enhances the anticancer effect of mTOR inhibitor (2017) (31)
- Mechanism of the All-α to All-β Conformational Transition of RfaH-CTD: Molecular Dynamics Simulation and Markov State Model. (2014) (31)
- Pyrazolidine-3,5-dione derivatives as potent non-steroidal agonists of farnesoid X receptor: virtual screening, synthesis, and biological evaluation. (2008) (30)
- Investigation of the Acetylation Mechanism by GCN5 Histone Acetyltransferase (2012) (30)
- Danshen extract 15,16-dihydrotanshinone I functions as a potential modulator against metabolic syndrome through multi-target pathways (2010) (30)
- Benzamide derivatives as dual-action hypoglycemic agents that inhibit glycogen phosphorylase and activate glucokinase. (2009) (30)
- Design, Synthesis, and Biological Evaluation of Peptidomimetic Aldehydes as Broad-Spectrum Inhibitors against Enterovirus and SARS-CoV-2 (2021) (30)
- Protein tyrosine phosphatase receptor U (PTPRU) is required for glioma growth and motility. (2014) (30)
- Gold(I)‐Catalyzed Cascade for Synthesis of Pyrrolo[1,2‐a:2′,1′‐c]‐/Pyrido[2,1‐c]pyrrolo[1,2‐a]quinoxalinones (2010) (30)
- Indole derivatives as potent inhibitors of 5-lipoxygenase: design, synthesis, biological evaluation, and molecular modeling. (2007) (30)
- Computational chemical biology and drug design: Facilitating protein structure, function, and modulation studies (2018) (30)
- Structural optimization and biological evaluation of substituted bisphenol A derivatives as beta-amyloid peptide aggregation inhibitors. (2010) (30)
- Discovering potassium channel blockers from synthetic compound database by using structure-based virtual screening in conjunction with electrophysiological assay. (2007) (29)
- Quantum Chemistry Study on the Interaction of the Exogenous Ligands and the Catalytic Zinc Ion in Matrix Metalloproteinases (2002) (29)
- Mutagenic probability estimation of chemical compounds by a novel molecular electrophilicity vector and support vector machine (2006) (29)
- QSAR analyses on ginkgolides and their analogues using CoMFA, CoMSIA, and HQSAR. (2005) (29)
- Knowledge-Based Scoring Functions in Drug Design. 1. Developing a Target-Specific Method for Kinase-Ligand Interactions (2010) (29)
- Synthesis of C-4-modified zanamivir analogs as neuraminidase inhibitors and their anti-AIV activities. (2012) (29)
- Structure-Based Design of 1-Heteroaryl-1,3-propanediamine Derivatives as a Novel Series of CC-Chemokine Receptor 5 Antagonists. (2018) (29)
- Discovery of novel BET inhibitors by drug repurposing of nitroxoline and its analogues. (2017) (29)
- Molecular dynamics simulations on SDF-1alpha: binding with CXCR4 receptor. (2003) (28)
- The Effect of the Potential PhoQ Histidine Kinase Inhibitors on Shigella flexneri Virulence (2011) (28)
- Structural Characterization of the Catalytic Active Site in the Latent and Active Natural Gelatinase B from Human Neutrophils* (2000) (28)
- Cu( ii )-catalyzed C6-selective C–H thiolation of 2-pyridones using air as the oxidant (2016) (28)
- Swietenia mahagony extract shows agonistic activity to PPAR γ and gives ameliorative effects on diabetic db/db mice (2005) (28)
- Development of Potent Type I Protein Arginine Methyltransferase (PRMT) Inhibitors of Leukemia Cell Proliferation. (2017) (28)
- p300/CBP inhibitor A-485 alleviates acute liver injury by regulating macrophage activation and polarization (2019) (28)
- Water PMF for predicting the properties of water molecules in protein binding site (2013) (27)
- The dynamic conformational landscape of the protein methyltransferase SETD8 (2019) (27)
- Improving the Virtual Screening Ability of Target-Specific Scoring Functions Using Deep Learning Methods (2019) (27)
- Dual role of Zn2+ in maintaining structural integrity and suppressing deacetylase activity of SIRT1. (2010) (27)
- Discovery of a Novel CCR5 Antagonist Lead Compound Through Fragment Assembly (2008) (27)
- Design, synthesis and biological evaluation of hetero-aromatic moieties substituted pyrrole-2-carbonitrile derivatives as dipeptidyl peptidase IV inhibitors. (2014) (27)
- Identification of pentacyclic triterpenes derivatives as potent inhibitors against glycogen phosphorylase based on 3D-QSAR studies. (2011) (27)
- How does ammonium dynamically interact with benzene in aqueous media? A first principle study using the Car-Parrinello molecular dynamics method. (2006) (27)
- Effects of Na+, K+, and Ca2+ on the structures of anionic lipid bilayers and biological implication. (2010) (27)
- Total synthesis of gymnorrhizol, an unprecedented 15-membered macrocyclic polydisulfide from the Chinese mangrove Bruguiera gymnorrhiza. (2007) (27)
- A multi-targeting drug design strategy for identifying potent anti-SARS-CoV-2 inhibitors (2021) (27)
- Lys169 of Human Glucokinase Is a Determinant for Glucose Phosphorylation: Implication for the Atomic Mechanism of Glucokinase Catalysis (2009) (27)
- Molecular docking and 3D-QSAR studies on the binding mechanism of statine-based peptidomimetics with β-secretase (2005) (26)
- Hyrtiosal, from the Marine Sponge Hyrtios erectus, Inhibits HIV‐1 Integrase Binding to Viral DNA by a New Inhibitor Binding Site (2008) (26)
- Knowledge-Based Scoring Functions in Drug Design: 2. Can the Knowledge Base Be Enriched? (2011) (26)
- Potentiation of Tumor Necrosis Factor-α-induced Tumor Cell Apoptosis by a Small Molecule Inhibitor for Anti-apoptotic Protein hPEBP4 (2010) (26)
- BSSF: a fingerprint based ultrafast binding site similarity search and function analysis server (2010) (26)
- Identification of probable genomic packaging signal sequence from SARS-CoV genome by bioinformatics analysis. (2003) (26)
- Structures of full-length glycoprotein hormone receptor signalling complexes (2021) (26)
- Catalytic mechanism of histone acetyltransferase p300: from the proton transfer to acetylation reaction. (2014) (26)
- In silico site of metabolism prediction for human UGT-catalyzed reactions (2014) (26)
- Conformational flexibility of beta-secretase: molecular dynamics simulation and essential dynamics analysis. (2004) (26)
- Symmetrical 1-pyrrolidineacetamide showing anti-HIV activity through a new binding site on HIV-1 integrase (2008) (26)
- Ligand-release pathways in the pheromone-binding protein of Bombyx mori. (2006) (26)
- Characterization of Gain-of-Function Mutant Provides New Insights into ClpP Structure. (2016) (26)
- Discovery of novel 2-aminopyridine-3-carboxamides as c-Met kinase inhibitors. (2012) (25)
- Design, synthesis and antitumor evaluation of a new series of N-substituted-thiourea derivatives (2006) (25)
- AL3810, a multi-tyrosine kinase inhibitor, exhibits potent anti-angiogenic and anti-tumour activity via targeting VEGFR, FGFR and PDGFR (2012) (25)
- Computational analysis of molecular basis of 1:1 interactions of NRG‐1β wild‐type and variants with ErbB3 and ErbB4 (2005) (25)
- Molecular Mechanism underlying PRMT1 Dimerization for SAM Binding and Methylase Activity (2015) (25)
- Au(I)/Ag(I)-catalyzed cascade approach for the synthesis of benzo[4,5]imidazo[1,2-c]pyrrolo[1,2-a]quinazolinones. (2013) (25)
- Non-covalent interactions with aromatic rings: current understanding and implications for rational drug design. (2013) (25)
- A Genetic Algorithm Based Support Vector Machine Model for Blood-Brain Barrier Penetration Prediction (2015) (25)
- A New Approach to Design Virtual Combinatorial Library with Genetic Algorithm Based on 3D Grid Property (1998) (24)
- Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5. (2012) (24)
- Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: A Combined Computational and Experimental Study. (2017) (24)
- Discovery of potential small molecular SARS-CoV-2 entry blockers targeting the spike protein (2021) (24)
- The Catalytic Intermediate Stabilized by a “Down” Active Site Loop for Diaminopimelate Decarboxylase from Helicobacter pylori (2008) (24)
- Discovering novel 3-nitroquinolines as a new class of anticancer agents (2008) (24)
- Essential structural profile of a dual functional inhibitor against cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX): molecular docking and 3D-QSAR analyses on DHDMBF analogues. (2006) (24)
- Oxidation-sensing Regulator AbfR Regulates Oxidative Stress Responses, Bacterial Aggregation, and Biofilm Formation in Staphylococcus epidermidis* (2012) (24)
- Structure and mechanism of the essential two-component signal-transduction system WalKR in Staphylococcus aureus (2016) (24)
- Two-quartet G-quadruplexes formed by DNA sequences containing four contiguous GG runs. (2015) (24)
- Design, synthesis, and pharmacological evaluation of novel tetrahydroprotoberberine derivatives: selective inhibitors of dopamine D₁ receptor. (2012) (24)
- Combinatorial Pharmacophore-Based 3D-QSAR Analysis and Virtual Screening of FGFR1 Inhibitors (2015) (23)
- A DFT study of Artemisinin and 1,2,4-trioxane (1999) (23)
- Reduced Catalytic Activity of P450 2A6 Mutants with Coumarin: A Computational Investigation. (2009) (23)
- Virtual screening and biological evaluation of novel small molecular inhibitors against protein arginine methyltransferase 1 (PRMT1). (2014) (23)
- Unbinding of nicotine from the acetylcholine binding protein: steered molecular dynamics simulations. (2008) (23)
- Discovery of 1,8-acridinedione derivatives as novel GCN5 inhibitors via high throughput screening. (2018) (23)
- Enzymatic characterization and crystal structure analysis of the D‐alanine‐D‐alanine ligase from Helicobacter pylori (2008) (23)
- Research progress in cation-π interactions (2008) (23)
- Discovery of novel purine derivatives with potent and selective inhibitory activity against c-Src tyrosine kinase. (2010) (23)
- Computational Studies on Acetylcholinesterases (2017) (23)
- Molecular docking and 3D-QSAR studies on gag peptide analogue inhibitors interacting with human cyclophilin A. (2002) (22)
- Conformational transition and energy landscape of ErbB4 activated by neuregulin1β: one microsecond molecular dynamics simulations. (2012) (22)
- 3D-QSAR studies on fluoropyrrolidine amides as dipeptidyl peptidase IV inhibitors by CoMFA and CoMSIA (2007) (22)
- N-methylformamide-benzene complex as a prototypical peptide N-H...pi hydrogen-bonded system: density functional theory and MP2 studies. (2003) (22)
- Sorting Nexin 10 Mediates Metabolic Reprogramming of Macrophages in Atherosclerosis Through the Lyn-Dependent TFEB Signaling Pathway (2020) (22)
- Understanding the regulation mechanisms of PAF receptor by agonists and antagonists: Molecular modeling and molecular dynamics simulation studies (2007) (22)
- A new beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) from Helicobacter pylori: Molecular cloning, enzymatic characterization, and structural modeling. (2005) (22)
- The natural product Aristolactam AIIIa as a new ligand targeting the polo-box domain of polo-like kinase 1 potently inhibits cancer cell proliferation (2009) (22)
- Synthesis of (S)-, (R)-, and (rac)-2-amino-3,3-bis(4-fluorophenyl)propanoic acids and an evaluation of the DPP IV inhibitory activity of Denagliptin diastereomers (2008) (22)
- Discovery of two aminoglycoside antibiotics as inhibitors targeting the menin-mixed lineage leukaemia interface. (2014) (22)
- Lanthanide (III) Complexes With a Hydrazone Derived From a Novel Amido Acid and Isonicotinic Acid Hydrazide: Synthesis, Characterization and Antibacterial Activity (1995) (22)
- Emodin targets the β-hydroxyacyl-acyl carrier protein dehydratase from Helicobacter pylori: enzymatic inhibition assay with crystal structural and thermodynamic characterization (2009) (22)
- Discovery of novel selective inhibitors for EGFR-T790M/L858R. (2012) (22)
- Discovery of Novel Disruptor of Silencing Telomeric 1-Like (DOT1L) Inhibitors using a Target-Specific Scoring Function for the (S)-Adenosyl-l-methionine (SAM)-Dependent Methyltransferase Family. (2017) (21)
- Molecular‐Dynamics‐Simulation‐Driven Design of a Protease‐Responsive Probe for In‐Vivo Tumor Imaging (2014) (21)
- An Effective Synthetic Entry to Fused Benzimidazoles via Iodocyclization (2011) (21)
- Applying high-performance computing in drug discovery and molecular simulation (2016) (21)
- Discovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins. (2019) (21)
- Investigation of the catalytic mechanism of Sir2 enzyme with QM/MM approach: SN1 vs SN2? (2010) (21)
- Identification of small molecule inhibitors targeting the SMARCA2 bromodomain from a high-throughput screening assay (2018) (21)
- Synthesis and Biological Evaluation of 1,3,3,4‐Tetrasubstituted Pyrrolidine CCR5 Receptor Antagonists. Discovery of a Potent and Orally Bioavailable Anti‐HIV Agent (2007) (21)
- Application of nickel(II) complexes to the efficient synthesis of α- or β-amino acids. (2011) (21)
- THE RADICAL TRANSFORMATION IN ARTEMISININ : A DFT STUDY (1999) (21)
- Design, synthesis and biological evaluation of 4-fluoropyrrolidine-2-carbonitrile and octahydrocyclopenta[b]pyrrole-2-carbonitrile derivatives as dipeptidyl peptidase IV inhibitors. (2014) (21)
- Molecular Modeling of the 3D Structure of 5-HT1AR: Discovery of Novel 5-HT1AR Agonists via Dynamic Pharmacophore-Based Virtual Screening (2013) (21)
- Molecular dynamics simulations of interaction between protein-tyrosine phosphatase 1B and a bidentate inhibitor (2006) (20)
- Butyl 4-(butyryloxy)benzoate functions as a new selective estrogen receptor β agonist and induces GLUT4 expression in CHO-K1 cells (2008) (20)
- Novel non-peptide beta-secretase inhibitors derived from structure-based virtual screening and bioassay. (2009) (20)
- Activating transcription factor 6 protects insulin receptor from ER stress-stimulated desensitization via p42/44 ERK pathway (2011) (20)
- Design, synthesis and biological evaluation of novel 4-anilinoquinazolines with C-6 urea-linked side chains as inhibitors of the epidermal growth factor receptor. (2013) (20)
- Potent and selective inhibitors of Staphylococcus epidermidis tryptophanyl-tRNA synthetase. (2007) (20)
- Long route or shortcut? A molecular dynamics study of traffic of thiocholine within the active-site gorge of acetylcholinesterase. (2010) (20)
- Structure-based identification of small molecule compounds targeting cell cyclophilin A with anti-HIV-1 activity. (2007) (20)
- Synthesis, Structure–Activity Relationship, and Pharmacophore Modeling Studies of Pyrazole‐3‐Carbohydrazone Derivatives as Dipeptidyl Peptidase IV Inhibitors (2012) (20)
- Cholesterol‐β1AR interaction versus cholesterol‐β2AR interaction (2014) (20)
- A steered molecular dynamics method with adaptive direction adjustments. (2009) (20)
- Additivity of Cation−π Interactions: An ab Initio Computational Study on π−Cation−π Sandwich Complexes (2004) (20)
- Endoplasmic reticulum-Golgi intermediate compartment protein 3 knockdown suppresses lung cancer through endoplasmic reticulum stress-induced autophagy (2016) (20)
- Antimicrobial activities of YycG histidine kinase inhibitors against Staphylococcus epidermidis biofilms. (2007) (20)
- A density-functional study of the mechanism for the diastereoselective epoxidation of chiral allylic alcohols by the titanium peroxy complexes. (2002) (20)
- QSAR analyses on avian influenza virus neuraminidase inhibitors using CoMFA, CoMSIA, and HQSAR (2006) (20)
- Molecular dynamics simulations on the mechanism of transporting methylamine and ammonia by ammonium transporter AmtB. (2010) (20)
- Discovery of a Natural-Product-Derived Preclinical Candidate for Once-Weekly Treatment of Type 2 Diabetes. (2019) (19)
- New p-methylsulfonamido phenylethylamine analogues as class III antiarrhythmic agents: design, synthesis, biological assay, and 3D-QSAR analysis. (2002) (19)
- Microwave-assisted rapid synthesis of 2,6,9-substituted purines. (2007) (19)
- Biochemical Studies and Molecular Dynamic Simulations Reveal the Molecular Basis of Conformational Changes in DNA Methyltransferase-1. (2018) (19)
- Inhibitory mode of indole-2-carboxamide derivatives against HLGPa: molecular docking and 3D-QSAR analyses. (2004) (19)
- PI-273, a Substrate-Competitive, Specific Small-Molecule Inhibitor of PI4KIIα, Inhibits the Growth of Breast Cancer Cells. (2017) (19)
- DrugViz: a Cytoscape plugin for visualizing and analyzing small molecule drugs in biological networks (2008) (19)
- Ionic‐Liquid‐Supported Total Synthesis of Sansalvamide A Peptide (2008) (19)
- Structure-Based Design, Synthesis and Biological Evaluation of Peptidomimetic Aldehydes as a Novel Series of Antiviral Drug Candidates Targeting the SARS-CoV-2 Main Protease (2020) (19)
- Discovery of Novel Inhibitors Targeting the Menin-Mixed Lineage Leukemia Interface Using Pharmacophore- and Docking-Based Virtual Screening (2016) (19)
- Identification of Novel Disruptor of Telomeric Silencing 1-like (DOT1L) Inhibitors through Structure-Based Virtual Screening and Biological Assays (2016) (19)
- Combinatorial pharmacophore modeling of organic cation transporter 2 (OCT2) inhibitors: insights into multiple inhibitory mechanisms. (2013) (19)
- Discovery of novel dual-action antidiabetic agents that inhibit glycogen phosphorylase and activate glucokinase. (2012) (18)
- Why are oseltamivir and zanamivir effective against the newly emerged influenza A virus (A/H1N1)? (2009) (18)
- One-pot, large-scale synthesis of Nickel(II) complexes derived from 2-[N-(alpha-picolyl)amino]benzophenone (PABP) and alpha- or beta-amino acids. (2007) (18)
- Graph neural network approaches for drug-target interactions. (2022) (18)
- Discovery of Pyrazolo[3,4-d]pyridazinone Derivatives as Selective DDR1 Inhibitors via Deep Learning Based Design, Synthesis, and Biological Evaluation. (2021) (18)
- Development of a novel class of B-Raf(V600E)-selective inhibitors through virtual screening and hierarchical hit optimization. (2012) (18)
- Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. (2021) (18)
- Structure-Guided Development of Small-Molecule PRC2 Inhibitors Targeting EZH2-EED Interaction. (2021) (18)
- Highly diastereoselective synthesis of 3-indolylglycines via an asymmetric oxidative heterocoupling reaction of a chiral nickel(II) complex and indoles. (2013) (18)
- An unusual de-nitro reduction of 2-substituted-4-nitroquinolines (2006) (18)
- Highly alpha-selective synthesis of sialyl spirohydantoins by regiospecific domino condensation/O-->N acyl migration/N-sialylation of carbodiimides with peracetylated sialic acid. (2010) (17)
- Characterizing the binding of annexin V to a lipid bilayer using molecular dynamics simulations (2014) (17)
- Blocking of the nicotinic acetylcholine receptor ion channel by chlorpromazine, a noncompetitive inhibitor: A molecular dynamics simulation study. (2006) (17)
- Pharmacokinetics-Driven Optimization of 4(3 H)-Pyrimidinones as Phosphodiesterase Type 5 Inhibitors Leading to TPN171, a Clinical Candidate for the Treatment of Pulmonary Arterial Hypertension. (2019) (17)
- A computational investigation on the substrate preference of ten-eleven-translocation 2 (TET2). (2016) (17)
- Facing small and biased data dilemma in drug discovery with federated learning (2020) (17)
- Discovery and optimization of selective inhibitors of protein arginine methyltransferase 5 by docking-based virtual screening. (2017) (17)
- Identification of benzofuran-3-yl(phenyl)methanones as novel SIRT1 inhibitors: binding mode, inhibitory mechanism and biological action. (2013) (17)
- Design, Synthesis, and Biological Evaluation of Novel Tetrahydroprotoberberine Derivatives (THPBs) as Selective α1A-Adrenoceptor Antagonists. (2016) (17)
- Benzbromarone aggravates hepatic steatosis in obese individuals. (2018) (17)
- Design, synthesis, and biological evaluation of the N-diarylalkenyl-piperidinecarboxylic acid derivatives as GABA uptake inhibitors (I). (2006) (17)
- 3D-QSAR study of 20 (S)-camptothecin analogs (2007) (17)
- Knowledge-Based Scoring Functions in Drug Design: 3. A Two-Dimensional Knowledge-Based Hydrogen-Bonding Potential for the Prediction of Protein-Ligand Interactions (2011) (16)
- KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules (2019) (16)
- Elucidating inhibitory models of the inhibitors of epidermal growth factor receptor by docking and 3D-QSAR. (2004) (16)
- X‐ray crystallographic and enzymatic analyses of shikimate dehydrogenase from Staphylococcus epidermidis (2009) (16)
- The Discovery and Development of a Series of Pyrazolo[3,4-d]pyridazinone Compounds as Novel Covalent Fibroblast Growth Factor Receptor (FGFR) Inhibitors by Rational Drug Design. (2019) (16)
- A quantum chemistry study of Qinghaosu (1997) (16)
- Mechanism for the autophosphorylation of CheA histidine kinase: QM/MM calculations. (2011) (16)
- Mutational analysis revealed that conservation of hepatitis B virus reverse transcriptase residue 306 (rtP306) is crucial for encapsidation of pregenomic RNA (2007) (16)
- Cation–π complexes formed between cyclooctatetraene and alkaline earth metals: Predicted and recorded NMR features (2008) (16)
- Discovering benzamide derivatives as glycogen phosphorylase inhibitors and their binding site at the enzyme. (2007) (16)
- Possible interaction mechanism for quaternary ammonium (QA) ions binding to potassium channels: density functional theory and MP2 studies on the interaction between phenol and ammonium cation† (1999) (16)
- Automated design and optimization of multitarget schizophrenia drug candidates by deep learning. (2020) (16)
- The ethylene bis-dithiocarbamate fungicide Mancozeb activates voltage-gated KCNQ2 potassium channel. (2013) (15)
- Molecular insight into the interaction between IFABP and PA by using MM-PBSA and alanine scanning methods. (2007) (15)
- Functional interplay between the RK motif and linker segment dictates Oct4–DNA recognition (2015) (15)
- An overall picture of SARS coronavirus (SARS-CoV) genome-encoded major proteins: structures, functions and drug development. (2006) (15)
- Deciphering the role of dimer interface in intrinsic dynamics and allosteric pathways underlying the functional transformation of DNMT3A. (2018) (15)
- Design, Synthesis, and Biological Evaluation of Novel Nonsteroidal Farnesoid X Receptor (FXR) Antagonists: Molecular Basis of FXR Antagonism (2015) (15)
- Molecular cloning and characterization of a new peptide deformylase from human pathogenic bacterium Helicobacter pylori. (2004) (15)
- Discovery and biological evaluation of thiobarbituric derivatives as potent p300/CBP inhibitors. (2018) (15)
- The Mechanism by Which Luteolin Disrupts the Cytoplasmic Membrane of Methicillin-Resistant Staphylococcus aureus. (2018) (15)
- Enzymatic characterization and inhibitor discovery of a new cystathionine {gamma}-synthase from Helicobacter pylori. (2007) (15)
- Density functional theory (DFT) study on the interaction of ammonium (NH4+) and aromatic nitrogen heterocyclics (2000) (15)
- Structures of the Omicron spike trimer with ACE2 and an anti-Omicron antibody: mechanisms for the high infectivity, immune evasion and antibody drug discovery (2021) (15)
- Synthesis and biological evaluation of 2-amino-5-aryl-3-benzylthiopyridine scaffold based potent c-Met inhibitors. (2013) (15)
- Restoration of mutant K-Ras repressed miR-199b inhibits K-Ras mutant non-small cell lung cancer progression (2019) (14)
- A putative new domain target for anti‐hepatitis B virus: Residues flanking hepatitis B virus reverse transcriptase residue 306 (rtP306) (2007) (14)
- ‘One-pot’ Synthesis of Dihydrobenzo[4,5][1,3]oxazino[2,3-a]isoquinolines via a Silver(I)-Catalyzed Cascade Approach (2013) (14)
- Helicobacter pylori acyl carrier protein: expression, purification, and its interaction with beta-hydroxyacyl-ACP dehydratase. (2007) (14)
- Silver- and gold-mediated intramolecular cyclization to substituted tetracyclic isoquinolizinium hexafluorostilbates. (2010) (14)
- Farnesyltransferase pharmacophore model derived from diverse classes of inhibitors. (2007) (14)
- 17-AAG synergizes with Belinostat to exhibit a negative effect on the proliferation and invasion of MDA-MB-231 breast cancer cells (2020) (14)
- Quantum chemistry calculation-aided structural optimization of combretastatin A-4-like tubulin polymerization inhibitors: improved stability and biological activity. (2015) (14)
- Discovery of potent DOT1L inhibitors by AlphaLISA based High Throughput Screening assay. (2018) (14)
- Structure-based computational study of the hydrolysis of New Delhi metallo-β-lactmase-1. (2013) (14)
- Molecular basis for allosteric agonism and G protein subtype selectivity of galanin receptors (2022) (14)
- Anthraquinone Derivatives as Potent Inhibitors of c-Met Kinase and the Extracellular Signaling Pathway. (2013) (14)
- Efficient synthesis of alpha-aryl-/heteroaryl-substituted beta-amino acids via Ni(II) complex through the Suzuki coupling reaction. (2009) (14)
- Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening (2013) (14)
- Discovery of 8-Methyl-pyrrolo[1,2-a]pyrazin-1(2H)-one Derivatives as Highly Potent and Selective Bromodomain and Extra-terminal (BET) Bromodomain Inhibitors. (2020) (14)
- Most Efficient Routes for the Synthesis of α,β-Diamino Acid-Derived Compounds (2010) (13)
- Estimation of Carcinogenicity Using Molecular Fragments Tree (2012) (13)
- Induction of an aromatic six-membered nitrogen ring via cation-pi interaction. (2006) (13)
- Metadynamics Simulation Study on the Conformational Transformation of HhaI Methyltransferase: An Induced-Fit Base-Flipping Hypothesis (2014) (13)
- Structure-based de novo design, synthesis, and biological evaluation of the indole-based PPARgamma ligands (I). (2006) (13)
- In vitro pharmacological characterization of TKI-28, a broad-spectrum tyrosine kinase inhibitor with anti-tumor and anti-angiogenic effects (2005) (13)
- A conserved hydrophobic core at Bcl-xL mediates its structural stability and binding affinity with BH3-domain peptide of pro-apoptotic protein. (2009) (13)
- Efficient dehydrative sialylation of C-4-aminated sialyl-hemiketal donors with Ph2SO/Tf2O. (2009) (13)
- A common intermediate for prebiotic synthesis of proteins and nucleosides: a density functional theory (DFT) study on the formation of penta-coordinate phosphorus carboxylic–phosphoric mixed anhydride from N-phosphoryl amino acids (2004) (13)
- Design, synthesis, and biological evaluation of novel tetrahydroprotoberberine derivatives (THPBs) as proprotein convertase subtilisin/kexin type 9 (PCSK9) modulators for the treatment of hyperlipidemia (2019) (13)
- The conserved residue Phe273(282) of PPARα(γ), beyond the ligand-binding site, functions in binding affinity through solvation effect (2005) (13)
- Discovery of a subtype-selective, covalent inhibitor against palmitoylation pocket of TEAD3 (2021) (13)
- A model molecule study of the O-centered and the C-centered free radical intermediates of artemisinin (1999) (13)
- Inhibition of autophagy by a small molecule through covalent modification of LC3. (2021) (13)
- Identification of novel small-molecule inhibitors targeting menin-MLL interaction, repurposing the antidiarrheal loperamide. (2016) (13)
- Expression and purification of the catalytic domain of human vascular endothelial growth factor receptor 2 for inhibitor screening. (2005) (13)
- Probing the structure and dynamics of caveolin-1 in a caveolae-mimicking asymmetric lipid bilayer model (2016) (13)
- Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors. (2018) (13)
- Discovery of novel trimethoxy-ring BRD4 bromodomain inhibitors: AlphaScreen assay, crystallography and cell-based assay. (2017) (13)
- Discovery of the First-in-Class Agonist-Based SOS1 PROTACs Effective in Human Cancer Cells Harboring Various KRAS Mutations. (2022) (13)
- Microwave‐Assisted One‐Step Synthesis of Acetophenones via Palladium‐Catalyzed Regioselective Arylation of Vinyloxytrimethylsilane (2012) (13)
- The Relationship between Binding Models of TMA with Furan and Imidazole and the Molecular Electrostatic Potentials: DFT and MP2 Computational Studies (2002) (12)
- Allostery in Drug Development. (2019) (12)
- Discovery of alkoxy benzamide derivatives as novel BPTF bromodomain inhibitors via structure-based virtual screening. (2019) (12)
- A density functional theory (DFT) calculation of the geometry and vibrational spectrum of natural product, ginkgolide B (2000) (12)
- Dynamic mechanism of fatty acid transport across cellular membranes through FadL: molecular dynamics simulations. (2008) (12)
- Tryptophan-containing dipeptide derivatives as potent PPARgamma antagonists: design, synthesis, biological evaluation, and molecular modeling. (2008) (12)
- Transformation of Aryl Acyloin O‐Alkyl and O‐Phenyl Derivatives to Ketones (2007) (12)
- Diastereoselective Michael reaction of chiral nickel(II) glycinate with nitroalkenes for asymmetric synthesis of β-substituted α,γ-diaminobutyric acid derivatives in water (2012) (12)
- Agonist–PPARγ interactions: Molecular modeling study with docking approach (2003) (12)
- Preparation of α-alkyl-β-amino acids via β-alanine Ni(II) complex. (2011) (12)
- Towards discovering dual functional inhibitors against both wild type and K103N mutant HIV-1 reverse transcriptases: molecular docking and QSAR studies on 4,1-benzoxazepinone analogues (2006) (12)
- Discovery of Novel Small Molecule Anti-HCV Agents via the CypA Inhibitory Mechanism Using O-Acylation-Directed Lead Optimization (2015) (12)
- Identification of novel 5-hydroxy-1H-indole-3-carboxylates with anti-HBV activities based on 3D QSAR studies (2011) (12)
- How does influenza virus a escape from amantadine? (2010) (12)
- Molecular Modeling and 3D-QSAR Studies on the Interaction Mechanism of Tripeptidyl Thrombin Inhibitors with Human α-Thrombin† (1997) (12)
- Discovering potent inhibitors against c-Met kinase: molecular design, organic synthesis and bioassay. (2012) (12)
- Development of a high-throughput fluorescence polarization assay for the discovery of EZH2-EED interaction inhibitors (2017) (12)
- Molecular dynamics of nicotinic acetylcholine receptor correlating biological functions. (2006) (12)
- AlphaFold2 versus experimental structures: evaluation on G protein-coupled receptors (2022) (12)
- TKI-31 inhibits angiogenesis by combined suppression signaling pathway of VEGFR2 and PDGFRbeta (2006) (11)
- Bcl-xL forms two distinct homodimers at non-ionic detergents: implications in the dimerization of Bcl-2 family proteins. (2008) (11)
- Molecular insights into differentiated ligand recognition of the human parathyroid hormone receptor 2 (2021) (11)
- Understanding Voltage Gating of Providencia stuartii Porins at Atomic Level (2015) (11)
- Nanoengineered immunosuppressive therapeutics modulating M1/M2 macrophages into the balanced status for enhanced idiopathic pulmonary fibrosis therapy. (2020) (11)
- DrugSpaceX: a large screenable and synthetically tractable database extending drug space (2020) (11)
- Binding sensitivity of adefovir to the polymerase from different genotypes of HBV: molecular modeling, docking and dynamics simulation studies (2012) (11)
- Exploring the RING-Catalyzed Ubiquitin Transfer Mechanism by MD and QM/MM Calculations (2014) (11)
- Structural optimization and biological evaluation of 1,5-disubstituted pyrazole-3-carboxamines as potent inhibitors of human 5-lipoxygenase (2016) (11)
- New selective O-debenzylation of phenol with Mg/MeOH (2005) (11)
- In silico prediction of cytochrome P450-mediated site of metabolism (SOM). (2013) (11)
- Solution-Phase DNA-Compatible Pictet-Spengler Reaction Aided by Machine Learning Building Block Filtering (2020) (11)
- Structure and Dynamics of Sars Coronavirus Main Proteinase (MPRO) (2006) (11)
- Total Synthesis of Cytosporone B (2010) (11)
- Pharmacophore-directed homology modeling and molecular dynamics simulation of G protein-coupled receptor: study of possible binding modes of 5-HT2C receptor agonists. (2007) (11)
- Structural basis of leukotriene B4 receptor 1 activation (2022) (10)
- Synthesis of 3-substituted 1,5-aldehyde esters via an organocatalytic highly enantioselective conjugate addition of new carbonylmethyl 2-pyridinylsulfone to enals. (2012) (10)
- Steered molecular dynamics simulations on the "tail helix latch" hypothesis in the gelsolin activation process. (2002) (10)
- ON THE POSSIBLE REACTION PATHWAY FOR THE ACYLATION OF ACHE-CATALYZED HYDROLYSIS OF ACH : SEMIEMPIRICAL QUANTUM CHEMICAL STUDY (1998) (10)
- Current strategies for the discovery of K+ channel modulators. (2009) (10)
- Covalent Inhibitors Allosterically Block the Activation of Rho Family Proteins and Suppress Cancer Cell Invasion (2020) (10)
- Optimizing chemical reaction conditions using deep learning: a case study for the Suzuki–Miyaura cross-coupling reaction (2020) (10)
- Discovery of 2-substituted-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide as potent and selective protein arginine methyltransferases 5 inhibitors: Design, synthesis and biological evaluation. (2019) (10)
- Design, synthesis, antitumor evaluations and molecular modeling studies of novel 3,5-substituted indolin-2-one derivatives (2007) (10)
- Synthesis and biological evaluation of a series of multi-target N-substituted cyclic imide derivatives with potential antipsychotic effect. (2018) (10)
- Efficient synthesis of symmetrical alpha,alpha-disubstituted beta-amino acids and alpha,alpha-disubstituted aldehydes via dialkylation of nucleophilic beta-alanine equivalent. (2010) (10)
- A hybrid framework for improving uncertainty quantification in deep learning-based QSAR regression modeling (2021) (10)
- Severe Acute Respiratory Syndrome Coronavirus 3 C-like Proteinase N Terminus Is Indispensable for Proteolytic Activity but Not for Enzyme Dimerization : Biochemical and Thermodynamic Investigation in Conjunction with Molecular Dynamics Simulations (10)
- Theoretical study of the mechanism of proton transfer in the esterase EstB from Burkholderia gladioli. (2011) (10)
- Fragment-based prediction of skin sensitization using recursive partitioning (2011) (10)
- Discovery of High-Affinity Inhibitors of the BPTF Bromodomain. (2021) (10)
- Carbocation–π interaction with Car–Parrinello molecular dynamics: Ab initio molecular dynamics investigation of complex of methyl cation with benzene (2007) (10)
- Synthesis and peptidyl-prolyl isomerase inhibitory activity of quinoxalines as ligands of cyclophilin A. (2006) (10)
- Combinatorial Pharmacophore Modeling of Multidrug and Toxin Extrusion Transporter 1 Inhibitors: a Theoretical Perspective for Understanding Multiple Inhibitory Mechanisms (2015) (10)
- 2-Amido-3-(1H-Indol-3-yl)-N-Substitued-Propanamides as a New Class of Falcipain-2 Inhibitors. 1. Design, Synthesis, Biological Evaluation and Binding Model Studies (2009) (10)
- Identification, synthesis and pharmacological evaluation of novel anti-EV71 agents via cyclophilin A inhibition. (2015) (10)
- Facing small and biased data dilemma in drug discovery with enhanced federated learning approaches (2021) (9)
- Protein tyrosine phosphatase 1B regulates TGFβ1-induced Smad2 activation through PI3 kinase-dependent pathway (2006) (9)
- Cation sitting in aromatic cages: ab initio computational studies on tetramethylammonium–(benzene)n (n=3–4) complexes (2007) (9)
- C-X center dot center dot center dot H Contacts in Biomolecular Systems: How They Contribute to Protein-Ligand Binding Affinity (2009) (9)
- Palladium-catalyzed picolinamide-directed coupling of C(sp(2))-H and C(sp(2))-H: a straightforward approach to quinolinone and pyridone scaffolds. (2015) (9)
- Techniques used for the discovery of therapeutic compounds: The case of SARS (2006) (9)
- Crystal structure and enzymatic characterization of thymidylate synthase X from Helicobacter pylori strain SS1 (2011) (9)
- Constitutive signal bias mediated by the human GHRHR splice variant 1 (2021) (9)
- Drug repurposing against breast cancer by integrating drug-exposure expression profiles and drug–drug links based on graph neural network (2021) (9)
- Enantioselective drug–protein interaction between mexiletine and plasma protein (2012) (9)
- 2-(3,4-Dihydro-4-Oxothieno[2,3-d]pyrimidin-2-ylthio) Acetamides as a New Class of Falcipain-2 Inhibitors. 3. Design, Synthesis and Biological Evaluation (2009) (9)
- Molecular docking and 3D-QSAR studies on the binding mechanism of statine-based peptidomimetics with beta-secretase. (2005) (9)
- Interaction Models of a Series of Oxadiazole-Substituted α-Isopropoxy Phenylpropanoic Acids Against PPARα and PPARγ: Molecular Modeling and Comparative Molecular Similarity Indices Analysis Studies (2009) (9)
- Discovery of new antimalarial agents: Second-generation dual inhibitors against FP-2 and PfDHFR via fragments assembely. (2017) (9)
- Phosphoryl group differentiating α-amino acids from β- and γ-amino acids in prebiotic peptide formation (2003) (9)
- Design, Synthesis, and Pharmacological Evaluation of Fused β-Homophenylalanine Derivatives as Potent DPP-4 Inhibitors. (2015) (9)
- Discovery of novel BRD4 inhibitors by high-throughput screening, crystallography, and cell-based assays. (2017) (9)
- Conformation and dynamics of the C-terminal region in human phosphoglycerate mutase 1 (2017) (9)
- The Human Ether-A-Go-Go–Related Gene Activator NS1643 Enhances Epilepsy-Associated KCNQ Channels (2014) (8)
- Synthesis and biological evaluation of a series of novel pyridinecarboxamides as potential multi-receptor antipsychotic drugs. (2018) (8)
- Experimental and computational insights into the conformations of tunicyclin E, a new cycloheptapeptide from Psammosilene tunicoides (2012) (8)
- Microwave‐Assisted Dehalogenation of α‐Haloketones by Zinc and Ammonium Chloride in Alcohol (2008) (8)
- Molecular Dynamics Simulations on SDF-1 a : Binding with CXCR 4 Receptor (2008) (8)
- Development and evaluation of a novel series of Nitroxoline-derived BET inhibitors with antitumor activity in renal cell carcinoma (2018) (8)
- Simultaneous stereoselective 4-amination with cyclic secondary amines and 2-O-deacetylation of peracetylated sialic acid derivatives (2007) (8)
- A Sphingosine-1-Phosphate Modulator Ameliorates Polycystic Kidney Disease in Han:SPRD Rats (2019) (8)
- Antitumor activity of a novel EGFR tyrosine kinase inhibitor against human lung carcinoma in vitro and in vivo (2009) (8)
- Drug target inference by mining transcriptional data using a novel graph convolutional network framework (2021) (8)
- QSAR/QSTR of fluoroquinolones: an example of simultaneous analysis of multiple biological activities using neural network method (1998) (8)
- Recent advances in predicting protein-protein interactions with the aid of artificial intelligence algorithms. (2022) (8)
- Why does beta-secretase zymogen possess catalytic activity? Molecular modeling and molecular dynamics simulation studies (2007) (8)
- Structure basis for inhibition of SARS-CoV-2 by the feline drug GC376 (2020) (8)
- Synthesis of polysubstituted β-amino cyclohexane carboxylic acids via Diels–Alder reaction using Ni(II)-complex stabilized β-alanine derived dienes (2013) (7)
- Theoretical studies on opioid receptors and ligands. I. Molecular modeling and QSAR studies on the interaction mechanism of fentanyl analogs binding to ?-opioid receptor (2000) (7)
- Active Learning for Drug Design: A Case Study on the Plasma Exposure of Orally Administered Drugs. (2021) (7)
- P300/CBP inhibition sensitizes mantle cell lymphoma to PI3Kδ inhibitor idelalisib (2021) (7)
- A computational study on electron transfer mechanism between alkaline earth metal atoms and cyclooctatetraene to form cation-π bonded complexes (2006) (7)
- Structural Proteomics of Emerging Viruses: The Examples of SARS-CoV and Other Coronaviruses (2008) (7)
- A Triad of Lys12, Lys41, Arg78 Spatial Domain, a Novel Identified Heparin Binding Site on Tat Protein, Facilitates Tat-Driven Cell Adhesion (2008) (7)
- Theoretical studies on the possible reaction pathway for the deacylation of the AChE‐catalyzed reaction (1999) (7)
- Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5. (2013) (7)
- Erratum to: Low dose of hydroxychloroquine reduces fatality of critically ill patients with COVID-19 (2020) (7)
- Structure-activity Relationship of SPOP Inhibitors Against Kidney Cancer. (2020) (7)
- DDGrid: A Grid Computing Environment with Massive Concurrency and Fault-Tolerance Support (2008) (7)
- Drug discovery and development targeting the life cycle of SARS-CoV-2 (2021) (7)
- Discovery of potent 2,4-difluoro-linker poly(ADP-ribose) polymerase 1 inhibitors with enhanced water solubility and in vivo anticancer efficacy (2017) (7)
- High yield and efficient expression and purification of the human 5-HT3A receptor (2015) (7)
- Structural basis for repurpose and design of nucleoside drugs for treating COVID-19 (2020) (7)
- Diversified strategy for the synthesis of DNA-encoded oxindole libraries† (2021) (7)
- Steered molecular dynamics simulations of protein-ligand interactions (2004) (6)
- Design, synthesis and biological evaluation of pyrazolo[3,4-d]pyridazinone derivatives as covalent FGFR inhibitors (2020) (6)
- Multi-instance learning of graph neural networks for aqueous pKa prediction (2021) (6)
- Rapid structural determination of alkaloids in a crude extract of Stemona saxorum by high-performance liquid chromatography/electrospray ionization coupled with tandem mass spectrometry. (2009) (6)
- Folding of the SARS coronavirus spike glycoprotein immunological fragment (SARS_S1b): thermodynamic and kinetic investigation correlating with three-dimensional structural modeling. (2005) (6)
- Electrophysiological characterization of 14-benzoyltalatisamine, a selective blocker of the delayed rectifier K+ channel found in virtual screening. (2006) (6)
- Development of Second‐Generation Small‐Molecule RhoA Inhibitors with Enhanced Water Solubility, Tissue Potency, and Significant in vivo Efficacy (2015) (6)
- Structural insights into the effect of isonucleosides on B-DNA duplexes using molecular-dynamics simulations (2006) (6)
- Gold‐Catalyzed Tandem Reaction in Water: An Efficient and Convenient Synthesis of Fused Polycyclic Indoles. (2012) (6)
- Design, synthesis, and biological evaluation of tetrahydroquinolin derivatives as potent inhibitors of CBP bromodomain. (2020) (6)
- Characterization of peptide deformylase homologues from Staphylococcus epidermidis. (2010) (6)
- Synthesis of 2-phenylnaphthalenes through gold-catalyzed dimerization via a highly selective carbon nucleophile pathway. (2011) (6)
- Highly Enantio- and DiastereoselectiveMannich Reaction of a Chiral Nickel(II) Glycinate withan α-Imino Ester for Asymmetric Synthesis of a3-Aminoaspartate (2010) (6)
- Pathologically Responsive Mitochondrial Gene Therapy in an Allotopic Expression‐Independent Manner Cures Leber's Hereditary Optic Neuropathy (2021) (6)
- Development of drugs for Epstein–Barr virus using high-throughput in silico virtual screening (2010) (6)
- The interaction model between metal cation and tropylium: a quantum chemistry predication (2002) (6)
- Synthesis and Docking Studies of Alkylene-linked Dimers of (−)-Huperzine A (2003) (5)
- COMPARISON OF THREE 3D-QSAR METHODS USING A NOVEL CLASS OF MURF INHIBITORS (2007) (5)
- The inhibitory mechanism of aurintricarboxylic acid targeting serine/threonine phosphatase Stp1 in Staphylococcus aureus: insights from molecular dynamics simulations (2019) (5)
- Design, synthesis, and biological evaluation of 4-benzoylamino-1H-pyrazole-3-carboxamide derivatives as potent CDK2 inhibitors. (2021) (5)
- Repair of methyl lesions in RNA by oxidative demethylation (2014) (5)
- Simulating the interactions of toxins with K+ channels. (2004) (5)
- Predicting Hepatotoxicity of Drug Metabolites Via an Ensemble Approach Based on Support Vector Machine (2017) (5)
- Microwave‐Assisted Efficient and Convenient Synthesis of 2,4(1H,3H)‐Quinazolinediones and 2‐Thioxoquinazolines. (2008) (5)
- Conformational sampling on acid-sensing ion channel 1 (ASIC1): implication for a symmetric conformation (2009) (5)
- Effects of ion interactions with a cholesterol-rich bilayer. (2015) (5)
- Establishment of the active catalytic domain of human PDGFRbeta tyrosine kinase-based ELISA assay for inhibitor screening. (2007) (5)
- Characterizing the interactions of two lipid modifications with lipid rafts: farnesyl anchors vs. palmitoyl anchors (2017) (5)
- Discovery of trisubstituted nicotinonitrile derivatives as novel human GCN5 inhibitors through AlphaScreen-based high throughput screening (2019) (5)
- Highly Diastereoselective Conjugate Addition-Elimination of Chiral Nickel(II) Glycinate with Activated Allylic Acetates for Asymmetric Synthesis of Glutamic Acid Derivatives (2009) (5)
- QSAR STUDY OF ARTEMISININ (QINGHAOSU) DERIVATIVES USING NEURAL NETWORK METHOD (1996) (5)
- Drug Discovery and Development: Computational Approaches (2008) (5)
- Identification and evaluation of a lipid-lowering small compound in preclinical models and in a Phase I trial. (2022) (5)
- Identification and Evaluation of Coronavirus Replicase Inhibitors Using a Replicon Cell Line (2006) (5)
- A gating mechanism for Pi release governs the mRNA unwinding by eIF4AI during translation initiation (2015) (5)
- Natural product 1,2,3,4,6-penta-O-galloyl-β-D-glucopyranose is a reversible inhibitor of glyceraldehyde 3-phosphate dehydrogenase (2021) (5)
- Structure-Based Design of Dual-Acting Compounds Targeting Adenosine A2A Receptor and Histone Deacetylase as Novel Tumor Immunotherapeutic Agents. (2021) (5)
- The open-close mechanism of M2 channel protein in influenza A virus : A computational study on the hydrogen bonds and cation-π interactions among His37 and Trp41 (2008) (5)
- Activation of Peroxiredoxin 1 by Fluvastatin Effectively Protects from Inflammation and SARS-CoV-2 (2020) (4)
- Suppression of Tobacco Carcinogen-Induced Lung Tumorigenesis by Aerosol-Delivered Glycerol Propoxylate Triacrylate-Spermine Copolymer/Short Hairpin Rab25 RNA Complexes in Female A/J Mice. (2017) (4)
- Novel 5-(benzyloxy)pyridin-2(1H)-one derivatives as potent c-Met inhibitors. (2013) (4)
- Structure-based drug optimization and biological evaluation of tetrahydroquinolin derivatives as selective and potent CBP bromodomain inhibitors. (2020) (4)
- Refinement and 3D‐QSAR Studies of Inhibitors of Cyclophilin A Containing Amide Linker (2008) (4)
- The conserved residue Phe273(282) of PPARalpha(gamma), beyond the ligand-binding site, functions in binding affinity through solvation effect. (2005) (4)
- IR spectrum and normal mode analysis of the antiAlzheimer's disease natural product Huperzine A: A quantum chemistry density-functional theory (DFT) investigation (1998) (4)
- Identification and synthesis of N-(thiophen-2-yl) benzamide derivatives as BRAF(V600E) inhibitors. (2013) (4)
- Protein tyrosine phosphatase 1B regulates TGF beta 1-induced Smad2 activation through PI3 kinase-dependent pathway. (2006) (4)
- Crowdsourced identification of multi-target kinase inhibitors for RET- and TAU- based disease: The Multi-Targeting Drug DREAM Challenge (2021) (4)
- Determining PPARγ-ligand binding affinity using fluorescent assay with cis-parinaric acid as a probe (2005) (4)
- Recent Advances in Neuraminidase Inhibitor Development as Antiinfluenza Drugs (2012) (4)
- Novel dual inhibitors against FP-2 and PfDHFR as potential antimalarial agents: Design, synthesis and biological evaluation (2017) (4)
- Structure-based 3-D-QSAR analysis of marine indole alkaloids. (2002) (4)
- Discovery of Small-Molecule Degraders of the CDK9-Cyclin T1 Complex for Targeting Transcriptional Addiction in Prostate Cancer. (2022) (4)
- An enzyme-linked immunosorbent assay to compare the affinity of chemical compounds for β-amyloid peptide as a monomer (2010) (4)
- Structural basis for repurposing a 100-years-old drug suramin for treating COVID-19 (2020) (4)
- One-Pot Approach for C―C Bond Formation through Ruthenium-Amido Complex Catalyzed Tandem Aldol Reaction/Hydrogenation (2010) (4)
- Discovery of novel USP8 inhibitors via Ubiquitin-Rho-110 fluorometric assay based high throughput screening. (2020) (4)
- Highly Diastereo‐ and Enantioselective Synthesis of syn‐β‐Substituted Tryptophans via Asymmetric Michael Addition of a Chiral Equivalent of Nucleophilic Glycine and Sulfonylindoles. (2011) (4)
- Pathological collagen targeting and penetrating liposomes for idiopathic pulmonary fibrosis therapy. (2022) (4)
- Design, Synthesis, and Evaluation of Indolebutylamines as a Novel Class of Selective Dopamine D3 Receptor Ligands (2013) (4)
- The Dynamic Conformational Landscapes of the Protein Methyltransferase SETD8 (2018) (4)
- THEORETICAL AND CYCLIC VOLTAMMETRY STUDIES ON ANTIMALARIAL MECHANISM OF ARTEMISININ (QINGHAOSU) DERIVATIVES (1997) (4)
- Revisiting Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: An Improved Computational Model. (2020) (4)
- Discovery and identification of a novel small molecule BCL-2 inhibitor that binds to the BH4 domain (2022) (3)
- First Reaction of a Chiral Gly-Ni(II) Complex in Water (2010) (3)
- Synthesis and Acetylcholinesterase Inhibitory Activity of Huperzine A—E2020 Combined Compound. (2000) (3)
- SYNTHESIS AND CHARACTERIZATION OF CYCLOPENTADIENYL LANTHANIDE COMPLEXES WITH BENZOPHENONEOXIMATO AND 8-QUINOLINOLATO LIGANDS (1994) (3)
- Retraction: Structure and mechanism of the essential two-component signal-transduction system WalKR in Staphylococcus aureus (2017) (3)
- Interaction models of a series of oxadiazole-substituted alpha-isopropoxy phenylpropanoic acids against PPARalpha and PPARgamma: molecular modeling and comparative molecular similarity indices analysis studies. (2009) (3)
- Total Synthesis of Gymnorrhizol, an Unprecedented 15‐Membered Macrocyclic Polydisulfide from the Chinese Mangrove Bruguiera gymnorrhiza. (2007) (3)
- Computational characterization of transducer recognition of β2 adrenergic receptor. (2022) (3)
- Synthesis and Structures of (S)- and (r)-2-[3-Cyano-4-(2-Thienyl)-5,6,7, 8-Tetrahydroquinolin-2-Ylsulfanyl]-3-Methyl-N-Phenylbutyramide (2006) (3)
- The effect of first-in-class small molecule RhoA inhibitor, HL07, on the phenylephrine-induced artery contraction. (2012) (3)
- Comparison of the effects of DC031050, a class III antiarrhythmic agent, on hERG channel and three neuronal potassium channels (2012) (3)
- A New Assay Based on Fluorescence Resonance Energy Transfer to Determine the Binding Affinity of Bcl-xL Inhibitors (2008) (3)
- Discovery of Benzylidene Derivatives as Potent Syk Inhibitors: Synthesis, SAR Analysis, and Biological Evaluation (2015) (3)
- Efficient Synthesis of α-Aryl-/Heteroaryl-Substituted β-Amino Acids via Ni(II) Complex Through the Suzuki Coupling Reaction. (2009) (3)
- A highly efficient approach to unnatural amino-acids containing 3-hydroxyoxindole skeleton via a one-pot, three-component procedure (2015) (3)
- Crystallography-guided discovery of carbazole-based retinoic acid-related orphan receptor gamma-t (RORγt) modulators: insights into different protein behaviors with “short” and “long” inverse agonists (2020) (3)
- Structure assembly of Bcl-x(L) through alpha5-alpha5 and alpha6-alpha6 interhelix interactions in lipid membranes. (2009) (3)
- Discovery and characterization of a novel glucose-6-phosphate dehydrogenase (G6PD) inhibitor via high-throughput screening. (2021) (2)
- Quantitative Characterization of 15-Deoxy- Delta(12,14)-Prostaglandin J2 in Regulating EGFPSmad2 Translocation in CHO Cells Through PPARγ /TGFβ/Smad2 Pathway (2006) (2)
- L-5-hydroxytryptophan promotes antitumor immunity by inhibiting PD-L1 inducible expression (2022) (2)
- Structural and Functional Characterization of Falcipain-2 , a (2006) (2)
- Computationally Elucidating the Binding Kinetics for Different AChE Inhibitors to Access the Rationale for Improving the Drug Efficacy. (2022) (2)
- A potent PGK1 antagonist reveals PGK1 regulates the production of IL-1β and IL-6 (2022) (2)
- Theoretical studies on cation-π interactions (I)——Density-functional theory investigation on the configurations and interaction for ammonium cation-benzene complex (1998) (2)
- Gold(I)‐Catalyzed Cascade for Synthesis of Pyrrolo[1,2‐a:2′,1′‐c]‐/Pyrido[2,1‐c]pyrrolo[1,2‐a]quinoxalinones. (2010) (2)
- Direct Oxidation of β‐Aryl Substituted Aldehydes to α,β‐Unsaturated Aldehydes Promoted by an o‐Anisidine—Pd(OAc)2 Co‐catalyst. (2010) (2)
- Simultaneous 2-O-deacetylation and 4-amination of peracetylated Neu5Ac: application to the synthesis of (4 -> 4)-piperazine derivatives linked sialic acid dimers (2008) (2)
- Structures of full-length glycoprotein hormone receptor signalling complexes (2021) (2)
- Structure-activity relationships of the antimalarial agent artemisinin and the research progress on the artemisinin analogues with novel pharmacological actions (2017) (2)
- [Application of phosphates and phosphonates prodrugs in drug research and development]. (2013) (2)
- The application of artificial intelligence to drug sensitivity prediction (2020) (2)
- Au(I)/Ag(I)‐Catalyzed Cascade Approach for the Synthesis of Benzo[4,5]imidazo[1,2‐c]pyrrolo[1,2‐a]quinazolinones. (2013) (2)
- Electrophysiological characterization of a novel Kv channel blocker N, N′-[oxybis(2,1-ethanediyloxy-2,1-ethanediyl)]bis(4-methyl)-benzenesulfonamide found in virtual screening (2008) (2)
- 1-(2,6-Dibenzyloxybenzoyl)-3-(9H-fluoren-9-yl)-urea: a novel cyclophilin A allosteric activator. (2012) (2)
- Dynamic States of the Ligand-Free Class A G Protein-Coupled Receptor Extracellular Side. (2018) (2)
- Computational target fishing by mining transcriptional data using a novel Siamese spectral-based graph convolutional network (2020) (2)
- Dual-acting antitumor agents targeting the A2A adenosine receptor and histone deacetylases: Design and synthesis of 4-(furan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine derivatives. (2022) (2)
- Automated design and optimization of multitarget schizophrenia drug candidates by deep learning (2020) (2)
- Highly α‐Selective Synthesis of Sialyl Spirohydantoins by Regiospecific Domino Condensation/O→N Acyl Migration/N‐Sialylation of Carbodiimines with Peracetylated Sialic Acid. (2010) (2)
- Pd‐Catalyzed Cascade Heck—Saegusa: Direct Synthesis of Enals from Aryl Iodides and Allyl Alcohol. (2010) (2)
- Quantum chemical HF/4-31G calculations on buckminsterfullerene intermediates (2001) (2)
- Ligand‐Free Iron/Copper Cocatalyzed N‐Arylations of Aryl Halides with Amines under Microwave Irradiation. (2010) (2)
- Targeting sorting nexin 10 improves mouse colitis via inhibiting PIKfyve-mediated TBK1/c-Rel signaling activation. (2021) (2)
- A theoretical model for calculating voltage sensitivity of ion channels and the application on Kv1.2 potassium channel. (2012) (2)
- Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase NIMA-Interacting-1 (Pin1). (2022) (2)
- Simultaneous Separation of Four Metal Ions by CE Using Bis(2-Pyridylmethyl) (8-Pyridylmethyloxy-Quinoline-2-Methyl)Amine as Chelating Agent (2010) (2)
- SOMEViz: a web service for site of metabolism estimating and visualizing. (2012) (2)
- Allosteric Modulators Enhancing GLP-1 Binding to GLP-1R via a Transmembrane Site. (2021) (2)
- Discovery of ARF1-targeting inhibitor demethylzeylasteral as a potential agent against breast cancer (2022) (1)
- Improved synthesis of rupintrivir (2012) (1)
- Recent Progress in Drug Development against COVID-19 (2021) (1)
- Glycan Epitopes and Potential Glycoside Antagonists of DC-SIGN Involved in COVID-19: In Silico Study (2021) (1)
- Rho Family Proteins: Covalent Inhibitors Allosterically Block the Activation of Rho Family Proteins and Suppress Cancer Cell Invasion (Adv. Sci. 14/2020) (2020) (1)
- A Peptide Binder of E3 Ligase Adaptor SPOP Disrupts Oncogenic SPOP‐Protein Interactions in Kidney Cancer Cells (2020) (1)
- Discovery of novel reversible monoacylglycerol lipase inhibitors via docking-based virtual screening. (2021) (1)
- Engineering of hybrid spheroids of mesenchymal stem cells and drug depots for immunomodulating effect in islet xenotransplantation (2022) (1)
- Diastereoselective Michael reaction of chiral nickel(II) glycinate with nitroalkenes for asymmetric synthesis of β-substituted α,γ-diaminobutyric acid derivatives in water (2011) (1)
- Copper(I)‐Catalyzed One‐Pot Synthesis of 2H‐1,4‐Benzoxazin‐3‐(4H)‐ones from o‐Halophenols and 2‐Chloroacetamides. (2009) (1)
- IdentificationofNovelFalcipain-2InhibitorsasPotentialAntimalarialAgentsthroughStructure-Based Virtual Screening (2009) (1)
- Design , Synthesis , and Evaluation of Indolebutylamines as a Novel Class of Selective Dopamine D 3 Receptor Ligands (2013) (1)
- Asymmetric One-Pot Sequential Mannich/Hydroamination Reaction by Organo- and Gold Catalysts: Synthesis of Spiro[pyrrolidin-3,2′-oxindole] Derivatives. (2013) (1)
- Simultaneous Stereoselective 4-Amination with Cyclic Secondary Amines and 2-O-Deacetylation of Peracetylated Sialic Acid Derivatives. (2007) (1)
- Correction to Discovery of a Natural-Product-Derived Preclinical Candidate for Once-Weekly Treatment of Type 2 Diabetes. (2019) (1)
- Design , Synthesis , and Biological Evaluation of Novel Tetrahydroprotoberberine Derivatives ( THPBs ) as Selective α 1 A-Adrenoceptor Antagonists (2016) (1)
- Design, Synthesis, and Biological Evaluation of Bipyridazine Derivatives as Stimulator of Interferon Genes (STING) Receptor Agonists. (2023) (1)
- Gold(I)-Catalyzed One-Pot Tandem Coupling/Cyclization: An Efficient Synthesis of Pyrrolo-/Pyrido[2,1-b]benzo[d][1,3]oxazin-1-ones. (2010) (1)
- Bioactivity Prediction based on Matched Molecular Pair and Matched Molecular Series Methods. (2020) (1)
- Correction to "Conformational dynamics of the nicotinic acetylcholine receptor channel: a 35-ns molecular dynamics simulation study". (2015) (1)
- Ab initio HF and density-functional theory studies on the structure and vibrational frequency of huperzine A (1999) (1)
- N-Methyl-D-aspartate Receptors and Neuronal Nitric Oxide Synthase (2007) (1)
- Gold(I)‐Catalyzed Tandem Transformation: A Simple Approach for the Synthesis of Pyrrolo/Pyrido[2,1‐a][1,3]benzoxazinones and Pyrrolo/Pyrido[2,1‐a]quinazolinones. (2010) (1)
- LANTHANIDES(III) COMPLEXES OF A NEW ACID AMIDE LIGAND DERIVED FROM 2-AMINO-5-NITROTOLUENE : SYNTHESIS AND CHARACTERIZATION (1994) (1)
- A Direct Amine—Palladium Acetate Cocatalyzed Saegusa Oxidation Reaction of Unmodified Aldehydes to α,β-Unsaturated Aldehydes. (2009) (1)
- Most efficient routes for the synthesis of alpha,beta-diamino acid-derived compounds. (2010) (1)
- Progress in studies of structure, mechanism and antagonists interaction of GPCR co-receptors for HIV. (2014) (1)
- AutoOmics: New Multimodal Approach for Multi-Omics Research (2021) (1)
- Structure-based discovery of inhibitors of the YycG histidine kinase: New chemical leads to combat i (2011) (1)
- Characterization of acetyl-CoA and propionyl-CoA carboxylases encoded by Leptospira interrogans serovar Lai: an initial biochemical study for leptospiral gluconeogenesis via anaplerotic CO(2) assimilation. (2012) (1)
- Sequential Nano-Penetrators of Capillarized Liver Sinusoids and Extracellular Matrix Barriers for Liver Fibrosis Therapy. (2022) (1)
- Microwave‐Assisted Synthesis of 2‐Aminothiophene‐3‐carboxylic Derivatives under Solvent‐Free Conditions. (2005) (1)
- Concentration Dependent Effects of Ca2+ and Mg2+ on the Phosphatidylethanolamine-Phosphatidylglycerol Bilayer (2019) (1)
- Molecular dynamics simulation revealed the intrinsic conformational change of cellular inhibitor of apoptosis protein-1 (2020) (1)
- Dynamic behaviour of ubiquitin receptor S5a in free and complex with K48-linked diubiquitin (2012) (1)
- Quantum chemical investigation on solvation of Ginkgolides (1998) (1)
- High-Throughput-Methyl-Reading (HTMR) assay: a solution based on nucleotide methyl-binding proteins enables large-scale screening for DNA/RNA methyltransferases and demethylases (2021) (1)
- Quantum chemical studies on antimalarial of artemisinin (qinghaosu) derivatives (2010) (1)
- Gold‐ and Silver‐Catalyzed Intramolecular Hydroamination of Terminal Alkynes: Water‐Triggered Chemo‐ and Regioselective Synthesis of Fused Tricyclic Xanthines. (2010) (1)
- A Statistical Thermodynamic Model for Ligands Interacting With Ion Channels: Theoretical Model and Experimental Validation of the KCNQ2 Channel (2018) (1)
- Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B 3 LYP Density-Functional Theory ( DFT ) and ab Initio Second Order Møller-Plesset Perturbation Theory ( MP 2 ) Calculations (2000) (1)
- Lanthanide(III) Complexes with 1-(1-Carboxypropionyl)Thiosemicarbazide: Synthesis, Characterization and the Inhibiting Effects on Human Decidual Cells (1995) (1)
- Silver-Catalyzed Intramolecular Hydroamination of Alkynes in Aqueous Media: Efficient and Regioselective Synthesis for Fused Benzimidazoles. (2011) (1)
- Product Data Sheet Chemical Properties Product (2016) (0)
- Gold‐Catalyzed One‐Pot Cascade Construction of Highly Functionalized Pyrrolo[1,2‐a]quinolin‐1(2H)‐ones. (2010) (0)
- Focused Library Design Based on Hit and Target Structures: Method and Application in Drug Discovery (2006) (0)
- Silver-Catalyzed Intramolecular Cyclization of o-(1-Alkynyl)benzamides: Efficient Synthesis of (1H)-Isochromen-1-imines. (2010) (0)
- Natural product 1,2,3,4,6-penta-O-galloyl-β-D-glucopyranose is a reversible inhibitor of glyceraldehyde 3-phosphate dehydrogenase (2021) (0)
- A Synthetic Pathway for Acetyl-Coenzyme A Biosynthesis (2019) (0)
- Total Synthesis of Cytosporone B (IV). (2010) (0)
- Identification of small molecule inhibitors targeting the SMARCA2 bromodomain from a high-throughput screening assay (2018) (0)
- Crystal structure of P2Y12 receptor in complex with 2MeSADP (2014) (0)
- A multi-targeting drug design strategy for identifying potent anti-SARS-CoV-2 inhibitors (2021) (0)
- The HNF1α-regulated lncRNA HNF1A-AS1 reverses the malignancy of hepatocellular carcinoma by enhancing the phosphatase activity of SHP-1 (2018) (0)
- nchem.2381-s1 (2015) (0)
- Graphical contents list (2007) (0)
- Research Paper: Severe Acute Respiratory Syndrome Coronavirus 3C-like Proteinase N Terminus Is Indispensable for Proteolytic Activity but Not for Enzyme Dimerization: Biochemical and Thermodynamic Investigation in Conjunction with Molecular Dynamics Simulations (0)
- STRUCTURAL FEATURE OF AChE INHIBITOR HUPERZINE B IN NATURE AND IN THE BINDING SITE OF AChE: DENSITY FUNCTIONAL THEORY STUDY COMBINED WITH IR DETERMINATION (2002) (0)
- Severe Acute Respiratory Syndrome Coronavirus 3C-like Proteinase N Terminus Is Indispensable for Proteolytic Activity but Not for Enzyme Dimerization BIOCHEMICAL AND THERMODYNAMIC INVESTIGATION IN CONJUNCTION WITH MOLECULAR DYNAMICS SIMULATIONS*□S (2004) (0)
- A Highly Efficient Approach to Unnatural Amino-Acids Containing 3-Hydroxyoxindole Skeleton via a One-Pot, Three-Component Procedure. (2015) (0)
- Seventh International Conference on Grid and Cooperative Computing, GCC 2008, Shenzhen, China, October 24-26, 2008 (2008) (0)
- Design, synthesis and biological evaluation of novel 4-anilinoqui- nazolines with C-6 urea-linked side chains as inhibitors of the epidermal growth factor receptor (2013) (0)
- The inhibitory mechanism of aurintricarboxylic acid targeting serine/threonine phosphatase Stp1 in Staphylococcus aureus: insights from molecular dynamics simulations (2019) (0)
- Selective Activation of TASK-3-containing K+ Channels Reveals Their Therapeutic Potentials in Analgesia (2019) (0)
- Microwave‐Assisted Dehalogenation of α‐Haloketones by Zinc and Ammonium Chloride in Alcohol. (2008) (0)
- Metal-Free Synthesis of 2-Substituted (N, O, C) Benzothiazoles via an Intramolecular C—S Bond Formation. (2010) (0)
- Correction: Potentiation of tumor necrosis factor-α-induced tumor cell apoptosis by a small molecule inhibitor for anti-apoptotic protein hPEBP4 (2021) (0)
- Discovery and characterization of a novel cGAS covalent inhibitor for the treatment of inflammatory bowel disease (2022) (0)
- Response letter to Sun et al, Re: Pathological collagen targeting and penetrating liposomes for idiopathic pulmonary fibrosis therapy. (2023) (0)
- Crystal structure of the chimeric protein of 5-HT1B-BRIL in complex with dihydroergotamine (PSI Community Target) (2013) (0)
- P300/CBP inhibition sensitizes mantle cell lymphoma to PI3Kδ inhibitor idelalisib (2021) (0)
- Abstract P6-01-16: The phosphorylation-specific association of STMN1 with GRP78 promotes breast cancer metastasis (2017) (0)
- Dopaminergic Pharmacology Revealed by Structures of Human Dopamine D3 Receptor-G i Complexes (2020) (0)
- Efficient Copper‐Promoted N‐Arylations of Aryl Halides with Amines. (2009) (0)
- Facile Creation of 3‐Indolyl‐3‐hydroxy‐2‐oxindoles by an Organocatalytic Enantioselective Friedel—Crafts Reaction of Indoles with Isatins. (2010) (0)
- Torpedo californica Acetylcholinesterase in Complex with Aflatoxin B1 (Orthorhombic Space Group) (2011) (0)
- Regioselective Synthesis of 3‐Benzazepinones and Unexpected 5‐Bromo‐3‐benzazepinones. (2010) (0)
- Iron-Catalyzed N-Arylation of Aryl Halides with Amines (2009) (0)
- An Effective Synthetic Entry to Fused Benzimidazoles via Iodocyclization. (2011) (0)
- Quantum Chemical HF/4-31G Calculations on Buckminsterfullerene Intermediates. (2001) (0)
- An Unusual De‐nitro Reduction of 2‐Substituted‐4‐nitroquinolines. (2007) (0)
- Severe Acute Respiratory Syndrome Coronavirus 3 C-like Proteinase N Terminus Is Indispensable for Proteolytic Activity but Not for Enzyme Dimerization BIOCHEMICAL AND THERMODYNAMIC (2004) (0)
- Correction to Anthraquinone Derivatives as Potent Inhibitors of c-Met Kinase and the Extracellular Signaling Pathway. (2015) (0)
- New Selective O‐Debenzylation of Phenol with Mg/MeOH. (2005) (0)
- Correction to Structure-Activity Relationship of SPOP Inhibitors against Kidney Cancer. (2020) (0)
- Crystal structure of full length human GLP1 receptor in complex with Fab fragment (Fab7F38) (2020) (0)
- One-Pot Approach for C—C Bond Formation Through Ruthenium-Amido Complex Catalyzed Tandem Aldol Reaction/Hydrogenation. (2010) (0)
- Solution Phase DNA-Compatible Pictet-Spengler Reaction Aided by Machine Learning Building Block Filtering (2020) (0)
- Design, synthesis, and LFA-1/ICAM-1 antagonist activity evaluation of Lifitegrast analogues (2022) (0)
- Crystal structure of Staphylococcus aureus protein SarZ mutant C13E (2012) (0)
- Microwave-Assisted Synthesis of Quinazolinone Derivatives by Efficient and Rapid Iron-Catalyzed Cyclization in Water. (2010) (0)
- Transformation of Aryl Acyloin O-Alkyl and O-Phenyl Derivatives to Ketones. (2007) (0)
- Theoretical study on electron transfer in biological systems (III)-Intramolecular electron transfer in metal-containing spiro π-electron system (1999) (0)
- PI-273 , a substrate-competitive , specific small molecule inhibitor of PI 4 KIIα , inhibits the growth of breast cancer cells Running title : The First PI 4 KIIα Substrate-Competitive Specific Inhibitor (2017) (0)
- Hypoxia Inhibitor Combined with Chemotherapeutic Agents for Antitumor and Antimetastatic Efficacy against Osteosarcoma. (2023) (0)
- Activity but Not for Enzyme Dimerization: Biochemical and Thermodynamic Investigation in Conjunction with Molecular Dynamics Simulations (2004) (0)
- Cu(II)‐Catalyzed C6‐Selective C—H Thiolation of 2‐Pyridones Using Air as the Oxidant. (2016) (0)
- Synthesis of polysubstituted β-amino cyclohexane carboxylic acids via Diels–Alder reaction using Ni(II)-complex stabilized β-alanine derived dienes (2012) (0)
- Most Efficient Routes for the Synthesis of α,β-Diamino Acid Derived Compounds (2010) (0)
- Synthesis and Structures of (S)- and (R)-2-[3-Cyano-4-(2-thienyl)-5,6,7,8-tetrahydroquinolin-2-ylsulfanyl] -3-methyl-N-phenylbutyramide. (2006) (0)
- Design, synthesis of novel benzimidazole derivatives as ENL inhibitors suppressing leukemia cells viability via downregulating the expression of MYC. (2023) (0)
- Erratum: Inhibition of GPR40 protects MIN6 β cells from palmitate‐induced ER stress and apoptosis (2013) (0)
- Novel Non-peptide-secretase Inhibitors Derived from 1 Structure-Based Virtual Screening and Bioassay (2010) (0)
- ShanghaiInstitutesforBiologicalSciences,ChineseAcademyofSciences,320Yue-YangRoad,Shanghai200031, GuangzhouFirst MunicipalPeople'sHospital,GuangzhouMedicalCollege,DongfengXiRoad,Guangzhou510182,and**ChinesePeople's LiberationArmyGeneralHospital,28FuxingRoad,Beijing100853,China (2008) (0)
- Gold‐Catalyzed Michael Addition/Intramolecular Annulation Cascade: An Effective Pathway for the Chemoselective‐ and Regioselective Synthesis of Tetracyclic Indole Derivatives in Water. (2013) (0)
- Discovery of a highly potent CECR2 bromodomain inhibitor with 7H-pyrrolo[2,3-d] pyrimidine scaffold. (2022) (0)
- An Activator Binding Site in the Gating Charge Pathway of KCNQ2 Channel (2014) (0)
- Efficient Synthesis of Symmetrical α,α‐Disubstituted β‐Amino Acids and α,α‐Disubstituted Aldehydes via Dialkylation of Nucleophilic β‐Alanine Equivalent. (2010) (0)
- Development of drug design in China: 40 years of achievements (2019) (0)
- Duple extinguishment of COVID-19: single compound synergized inhibition of SARS-CoV-2 replication and direct suppression of inflammatory cytokines in vitro/vivo (2020) (0)
- Ionic-Liquid-Supported Total Synthesis of Sansalvamide A Peptide. (2008) (0)
- Microwave‐Assisted One‐Step Synthesis of Acetophenones via Palladium‐Catalyzed Regioselective Arylation of Vinyloxytrimethylsilane. (2013) (0)
- PyridoAc)pyrroloAa)quinoxalinones (2010) (0)
- Author response: The dynamic conformational landscape of the protein methyltransferase SETD8 (2019) (0)
- Design, Synthesis, and Biological Evaluation of the N‐Diarylalkenyl‐piperidinecarboxylic Acid Derivatives as GABA Uptake Inhibitors (I). (2006) (0)
- ADDITIONS AND CORRECTIONS (2010) (0)
- Gold-Catalyzed Intramolecular Hydroamination of Terminal Alkynes in Aqueous Media: Efficient and Regioselective Synthesis of Indole-1-carboxamides. (2009) (0)
- Silver‐ and Gold‐Mediated Intramolecular Cyclization to Substituted Tetracyclic Isoquinolizinium Hexafluorostilbates. (2010) (0)
- Synergistic Neuroprotection by BIS(7)-Tacrine Via Moderate Blockade of N-Methyl-D-Aspartate Receptors and Selective Inhibition of Neuronal Nitric Oxide Synthase (2006) (0)
- Metal-Free Tandem Reaction in Water: An Efficient and Regioselective Synthesis of 3-Hydroxyisoindolin-1-ones. (2011) (0)
- Computational Approaches to Drug Discovery and Development (2012) (0)
- Highly Enantioselective Michael Addition of 2-Oxindole-3-carboxylate Esters to Nitroolefins Promoted by Cinchona Alkaloid Thiourea—Broensted Acid Cocatalysts. (2013) (0)
- The inhibitory effects of DC031050, a class III antiarrhythmic agent with high selectivity for hERG channels, on three neuronal potassium channels (2012) (0)
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Other Resources About Jiang Hualiang
What Schools Are Affiliated With Jiang Hualiang?
Jiang Hualiang is affiliated with the following schools:
- Dalian University of Technology
- Weizmann Institute of Science
- East China University of Science and Technology
- East China Normal University
- Nanjing University
- China Pharmaceutical University
- University of Houston
- Tsinghua University
- Singapore Polytechnic
- Jackson State University
- University of the Chinese Academy of Sciences
- Nanjing University of Chinese Medicine
- Shenyang Pharmaceutical University
- Northeastern University
- Paderborn University
- ShanghaiTech University
- Fudan University
- Peking University
