Prediction of sites of metabolism in a substrate molecule, instanced by carbamazepine oxidation by CYP3A4

Bioorganic and Medicinal Chemistry

Volumn 20, Issue 2, 2012, Pages 775-783

  Yuki, Hitomi ^a,b   Honma, Teruki ^b   Hata, Masayuki ^c   Hoshino, Tyuji ^a  

^a CHIBA UNIVERSITY   (Japan)

^b RIKEN   (Japan)

^c MATSUYAMA UNIVERSITY   (Japan)

Author keywords

Carbamazepine (CBZ); Cytochrome P450 (CYP); Molecular dynamics simulation; Multiple initial structures; Sites of metabolism (SOM)

Indexed keywords

CARBAMAZEPINE; CYTOCHROME P450 3A4;

ARTICLE; COMPLEX FORMATION; CRYSTAL STRUCTURE; DRUG METABOLISM; DRUG OXIDATION; DRUG STRUCTURE; ENTROPY; ENZYME SUBSTRATE COMPLEX; HYDROPHOBICITY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PREDICTION;

BINDING SITES; CARBAMAZEPINE; CYTOCHROME P-450 CYP3A; HEME; IRON; MOLECULAR DYNAMICS SIMULATION; OXIDATION-REDUCTION; PROTEIN STRUCTURE, TERTIARY; SUBSTRATE SPECIFICITY;

EID: 84855796936     PISSN: 09680896     EISSN: 14643391     Source Type: Journal    
DOI: 10.1016/j.bmc.2011.12.004     Document Type: Article

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