Mechanism of the decrease in catalytic activity of human cytochrome P450 2C9 polymorphic variants investigated by computational analysis

Journal of Computational Chemistry

Volumn 31, Issue 15, 2010, Pages 2746-2758

  Sano, Eri ^a   Li, Weihua ^a   Yuki, Hitomi ^a   Liu, Xinli ^a   Furihata, Tomomi ^a   Kobayashi, Kaoru ^a   Chiba, Kan ^a   Neya, Saburo ^a   Hoshino, Tyuji ^a  

^a CHIBA UNIVERSITY   (Japan)

Author keywords

cytochrome P450; docking simulation; enzymatic activity; molecular dynamics; polymorphism

Indexed keywords

AMINO RESIDUE; BINDING MODES; BINDING POCKETS; CATALYTIC ACTIVITY; COMPUTATIONAL ANALYSIS; COMPUTATIONAL APPROACH; CYTOCHROME P450; DOCKING SIMULATION; DOCKING SIMULATIONS; DRUG DESIGN; DRUG EFFICACY; ENZYMATIC ACTIVITIES; HUMAN CYTOCHROME; MOLECULAR DYNAMICS SIMULATIONS; POLYMORPHIC VARIANT; SIDE EFFECT; WILD TYPES;

BINDING ENERGY; CHEMICALS; CHEMOTHERAPY; COMPUTATIONAL METHODS; DESIGN; DOCKING; DRUG INTERACTIONS; DYNAMICS; ELECTROCHEMICAL SENSORS; FORECASTING; HYDROGEN; HYDROGEN BONDS; MOLECULAR DYNAMICS; POLYMORPHISM;

CATALYST ACTIVITY;

CYP2C9 PROTEIN, HUMAN; UNSPECIFIC MONOOXYGENASE;

ALGORITHM; ARTICLE; BINDING SITE; BIOCATALYSIS; CHEMISTRY; ENZYME SPECIFICITY; GENETIC POLYMORPHISM; GENETIC VARIABILITY; GENETICS; HUMAN; METABOLISM; MOLECULAR DYNAMICS; PROTEIN SECONDARY STRUCTURE; STRUCTURE ACTIVITY RELATION;

ALGORITHMS; ARYL HYDROCARBON HYDROXYLASES; BINDING SITES; BIOCATALYSIS; GENETIC VARIATION; HUMANS; MOLECULAR DYNAMICS SIMULATION; POLYMORPHISM, GENETIC; PROTEIN STRUCTURE, SECONDARY; STRUCTURE-ACTIVITY RELATIONSHIP; SUBSTRATE SPECIFICITY;

EID: 78149450633     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21568     Document Type: Article

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