Quantum mechanics/molecular mechanics modeling of regioselectivity of drug metabolism in cytochrome P450 2C9

Journal of the American Chemical Society

Volumn 135, Issue 21, 2013, Pages 8001-8015

  Lonsdale, Richard ^a   Houghton, Kerensa T ^a   Zurek, Jolanta ^a   Bathelt, Christine M ^a   Foloppe, Nicolas ^b   De Groot, Marcel J ^c,d   Harvey, Jeremy N ^a   Mulholland, Adrian J ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

^b Vernalis PLC   (United Kingdom)

^c PFIZER GLOBAL RESEARCH AND DEVELOPMENT   (United Kingdom)

^d Argenta Discovery Ltd   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE PREDICTION; ADVERSE DRUG REACTIONS; CYTOCHROME P450 ENZYMES; PHARMACEUTICAL COMPOUNDS; QUANTUM MECHANICS/MOLECULAR MECHANICS; REACTION MECHANISM; SUBSTRATE OXIDATION; SUBSTRATE REACTIVITIES;

ACTIVATION ENERGY; BINDING ENERGY; BIOMOLECULES; CARBOXYLATION; DRUG PRODUCTS; FORECASTING; IMPORTANCE SAMPLING; METABOLISM; METABOLITES; MOLECULAR MODELING; OXIDATION; PHYSIOLOGY; PROTEINS;

SUBSTRATES;

CARBOXYLIC ACID; CYTOCHROME P450 2C9; DICLOFENAC; DRUG METABOLITE; IBUPROFEN; WARFARIN;

ACCURACY; ARTICLE; CRYSTAL STRUCTURE; DRUG HYDROXYLATION; DRUG METABOLISM; DRUG OXIDATION; DRUG PROTEIN BINDING; ENERGY; ENZYME ACTIVE SITE; ENZYME SUBSTRATE; MOLECULAR MECHANICS; MOLECULAR MODEL; PREDICTION; QUANTUM MECHANICS;

ARYL HYDROCARBON HYDROXYLASES; CRYSTALLOGRAPHY, X-RAY; HUMANS; HYDROXYLATION; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY;

EID: 84878410503     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja402016p     Document Type: Article

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