Prediction of binding for a kind of non-peptic HCV NS3 serine protease inhibitors from plants by molecular docking and MM-PBSA method

Bioorganic and Medicinal Chemistry

Volumn 15, Issue 1, 2007, Pages 220-226

  Li, Xudong ^a   Zhang, Wei ^a   Qiao, Xuebin ^a   Xu, Xiaojie ^a  

^a PEKING UNIVERSITY   (China)

Author keywords

Docking; HCV NS3 protease; Inhibitor; MM PBSA; Molecular dynamics; Polyphenol

Indexed keywords

1 O (3 O GALLOYLGALLOYL) 2,3,4 TRI O GALLOYL BETA DEXTRO GLUCOSE; 1,3,4 TRI O GALLOYL BETA DEXTRO GLUCOSE; 1,3,6 TRI O GALLOYL BETA DEXTRO GLUCOSE; 2 O (4 O GALLOYLGALLOYL) 1,3,4 TRI O GALLOYL BETA DEXTRO GLUCOSE; 3,6 DI O GALLOYL BETA DEXTRO GLUCOSE; ALANINE; ANTIVIRUS AGENT; ASPARTIC ACID; GLYCINE; POLYPHENOL; SERINE; SERINE PROTEINASE INHIBITOR; UNCLASSIFIED DRUG;

ANALYTIC METHOD; ARTICLE; BINDING AFFINITY; CALCULATION; CORRELATION ANALYSIS; CRYSTAL STRUCTURE; DRUG BINDING; GEOMETRY; HYDROGEN BOND; MEDICINAL PLANT; MOLECULAR DYNAMICS; MOLECULAR MECHANICS AND POISSON BOLTZMANN SURFACE AREA; PREDICTION; RHODIOLA KIRILOWII; SAXIFRAGA MELANOCENTRA; SIMULATION; TERMINALIA CHEBULA;

BINDING SITES; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; DRUGS, CHINESE HERBAL; FLAVONOIDS; HYDROGEN BONDING; LIGANDS; MODELS, BIOLOGICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PHENOLS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SERINE ENDOPEPTIDASES; SERINE PROTEINASE INHIBITORS; STEREOISOMERISM; VIRAL NONSTRUCTURAL PROTEINS;

HEPATITIS C VIRUS;

EID: 33750963983     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2006.09.074     Document Type: Article

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