Use of density functional theory in drug metabolism studies

Expert Opinion on Drug Metabolism and Toxicology

Volumn 10, Issue 2, 2014, Pages 215-227

  Rydberg, Patrik ^a   Jorgensen, Flemming Steen ^a   Olsen, Lars ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

Activation energies; CYP; DFT; Docking; MD; Prediction of site of metabolism; QM MM

Indexed keywords

ALDEHYDE OXIDASE; ALPHA NAPHTHOFLAVONE; CYTOCHROME P450; CYTOCHROME P450 1A2; CYTOCHROME P450 2A6; CYTOCHROME P450 2B6; CYTOCHROME P450 2C19; CYTOCHROME P450 2C8; CYTOCHROME P450 2C9; CYTOCHROME P450 2D6; CYTOCHROME P450 2E1; CYTOCHROME P450 3A4; DIMETHYLANILINE MONOOXYGENASE; DRUG METABOLITE; DRUG METABOLIZING ENZYME; ECONAZOLE; FLUCONAZOLE; FLURBIPROFEN; HEME; ISOENZYME; KETOCONAZOLE; LIGAND; METYRAPONE; PIOGLITAZONE; ROSIGLITAZONE; TROGLITAZONE;

CALCULATION; DENSITY FUNCTIONAL THEORY; DRUG METABOLISM; DRUG OXIDATION; ENERGY; ENZYME INHIBITION; ENZYME SUBSTRATE COMPLEX; HUMAN; HYDROXYLATION; MOLECULAR DOCKING; MOLECULAR INTERACTION; MOLECULAR MECHANICS; OXIDATION; PREDICTION; QUANTUM MECHANICS; REACTION ANALYSIS; REVIEW;

ANIMALS; BINDING SITES; CYTOCHROME P-450 ENZYME SYSTEM; HUMANS; PHARMACEUTICAL PREPARATIONS;

EID: 84892770349     PISSN: 17425255     EISSN: 17447607     Source Type: Journal    
DOI: 10.1517/17425255.2014.864278     Document Type: Review

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