Cytochrome P450 in silico: An integrative modeling approach

被引:174
作者
de Graaf, C [1 ]
Vermeulen, NPE [1 ]
Feenstra, KA [1 ]
机构
[1] Free Univ Amsterdam, Div Mol Toxicol, Amsterdam Ctr Drug Res, NL-1081 HV Amsterdam, Netherlands
关键词
D O I
10.1021/jm040180d
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
[No abstract available]
引用
收藏
页码:2725 / 2755
页数:31
相关论文
共 211 条
[31]   Crystal structures of ligand complexes of P450eryF exhibiting homotropic cooperativity [J].
Cupp-Vickery, J ;
Anderson, R ;
Hatziris, Z .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2000, 97 (07) :3050-3055
[32]   Ketoconazole-induced conformational changes in the active site of cytochrome P450eryF [J].
Cupp-Vickery, JR ;
Garcia, C ;
Hofacre, A ;
McGee-Estrada, K .
JOURNAL OF MOLECULAR BIOLOGY, 2001, 311 (01) :101-110
[33]   Binding mode prediction of cytochrome P450 and thymidine kinase protein-ligand complexes by consideration of water and rescoring in automated docking [J].
de Graaf, C ;
Pospisil, P ;
Pos, W ;
Folkers, G ;
Vermeulen, NPE .
JOURNAL OF MEDICINAL CHEMISTRY, 2005, 48 (07) :2308-2318
[34]   A novel approach to predicting P450 mediated drug metabolism. CYP2D6 catalyzed N-dealkylation reactions and qualitative metabolite predictions using a combined protein and pharmacophore model for CYP2D6 [J].
de Groot, MJ ;
Ackland, MJ ;
Horne, VA ;
Alex, AA ;
Jones, BC .
JOURNAL OF MEDICINAL CHEMISTRY, 1999, 42 (20) :4062-4070
[35]   Novel approach to predicting P450-mediated drug metabolism: Development of a combined protein and pharmacophore model for CYP2D6 [J].
de Groot, MJ ;
Ackland, MJ ;
Horne, VA ;
Alex, AA ;
Jones, BC .
JOURNAL OF MEDICINAL CHEMISTRY, 1999, 42 (09) :1515-1524
[36]   Development of a combined protein and pharmacophore model for cytochrome P4502C9 [J].
de Groot, MJ ;
Alex, AA ;
Jones, BC .
JOURNAL OF MEDICINAL CHEMISTRY, 2002, 45 (10) :1983-1993
[37]   Pharmacophore modeling of cytochromes P450 [J].
de Groot, MJ ;
Ekins, S .
ADVANCED DRUG DELIVERY REVIEWS, 2002, 54 (03) :367-383
[38]   Theoretical investigation of substrate specificity for cytochromes p450 IA2, p450 IID6 and p450 IIIA4 [J].
De Rienzo, F ;
Fanelli, F ;
Menziani, MC ;
De Benedetti, PG .
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2000, 14 (01) :93-116
[39]   A refilled substrate model for human cytochrome P450 2D6 [J].
deGroot, MJ ;
Bijloo, GJ ;
Martens, BJ ;
vanAcker, FAA ;
Vermeulen, NPE .
CHEMICAL RESEARCH IN TOXICOLOGY, 1997, 10 (01) :41-48
[40]  
DEGROOT MJ, 1995, DRUG METAB DISPOS, V23, P667