Dirlotapide as a model substrate to refine structure-based drug design strategies on CYP3A4-catalyzed metabolism

Bioorganic and Medicinal Chemistry Letters

Volumn 22, Issue 1, 2012, Pages 371-376

  Sun, Hao ^a   Bessire, Andrew J ^a   Vaz, Alfin ^a  

^a PFIZER INC   (United States)

Author keywords

Cytochrome P450; Dirlotapide; Drug metabolism; Structure based drug design; X ray crystal structure

Indexed keywords

CYTOCHROME P450 2C19; CYTOCHROME P450 3A4; CYTOCHROME P450 3A5; DIRLOTAPIDE; RITONAVIR;

ARTICLE; CATALYSIS; CHEMICAL REACTION; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; DEBENZYLATION; DEMETHYLATION; DENSITY FUNCTIONAL THEORY; DRUG BINDING; DRUG DESIGN; DRUG DISPOSITION; DRUG METABOLISM; DRUG STRUCTURE; DRUG TRANSFORMATION; HUMAN; HYDROPHOBIC INTERACTION CHROMATOGRAPHY; HYDROXYLATION; IN VITRO STUDY; MASS SPECTROMETRY; MOLECULAR DOCKING; NONHUMAN; QUANTITATIVE ANALYSIS; QUANTUM CHEMISTRY; QUANTUM MECHANICS;

CARBAMATES; CATALYSIS; CATALYTIC DOMAIN; CHEMISTRY, PHARMACEUTICAL; COMPUTER SIMULATION; CRYSTALLIZATION; CRYSTALLOGRAPHY, X-RAY; CYTOCHROME P-450 CYP3A; DRUG DESIGN; INDOLES; LIGANDS; MASS SPECTROMETRY; MICROSOMES, LIVER; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTEIN CONFORMATION; TEMPERATURE;

EID: 84655169669     PISSN: 0960894X     EISSN: 14643405     Source Type: Journal    
DOI: 10.1016/j.bmcl.2011.10.121     Document Type: Article

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