Metabolic regio- and stereoselectivity of cytochrome P450 2D6 towards 3,4-methylenedioxy-N-alkylamphetamines: In silico predictions and experimental validation

Journal of Medicinal Chemistry

Volumn 48, Issue 19, 2005, Pages 6117-6127

  Keizers, Peter H J ^a   De Graaf, Chris ^a   De Kanter, Frans J J ^a   Oostenbrink, Chris ^a   Feenstra, K Anton ^a   Commandeur, Jan N M ^a   Vermeulen, Nico P E ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

3,4 METHYLENEDIOXY N PROPYLAMPHETAMINE; 3,4 METHYLENEDIOXYAMPHETAMINE; 3,4 METHYLENEDIOXYMETHAMPHETAMINE; ALANINE; AMPHETAMINE DERIVATIVE; CYTOCHROME P450 2D6; N ETHYL 3,4 METHYLENEDIOXYAMPHETAMINE; PHENYLALANINE; UNCLASSIFIED DRUG;

AMINO ACID SUBSTITUTION; ARTICLE; BINDING AFFINITY; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG OXIDATION; ENZYME ACTIVE SITE; ENZYME SELECTIVITY; ENZYME SUBSTRATE COMPLEX; HUMAN; MOLECULAR DYNAMICS; MOLECULAR MODEL; NONHUMAN; NUCLEAR MAGNETIC RESONANCE; PREDICTION; SIMULATION; SITE DIRECTED MUTAGENESIS; STEREOCHEMISTRY; STRUCTURE ACTIVITY RELATION; VALIDATION PROCESS;

AMPHETAMINES; CYTOCHROME P-450 CYP2D6; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MUTATION; OXIDATION-REDUCTION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; STEREOISOMERISM; SUBSTRATE SPECIFICITY;

EID: 24944529052     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm050338+     Document Type: Article

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