In vitro and pharmacophore insights into CYP3A enzymes

S Ekins, DM Stresser, JA Williams - Trends in pharmacological sciences, 2003 - cell.com
Abstract The cytochrome P450 3A (CYP3A) enzymes have a major role in the metabolism of
drugs in humans. Their wide substrate specificity and induction by a vast array of structurally …

[HTML][HTML] Structural perspectives of the CYP3A family and their small molecule modulators in drug metabolism

WC Wright, J Chenge, T Chen - Liver research, 2019 - Elsevier
Cytochrome P450 (CYP) enzymes function to catalyze a wide range of reactions, many of
which are critically important for drug response. Members of the human cytochrome P450 3A …

Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates

S Ekins, G Bravi, JH Wikel, SA Wrighton - Journal of Pharmacology and …, 1999 - ASPET
To gain a better understanding of the active site of cytochrome P-450 (CYP) 3A4, a three-
dimensional-quantitative structure activity relationship model was constructed using the …

Pharmacophore and three-dimensional quantitative structure activity relationship methods for modeling cytochrome p450 active sites

S Ekins, MJ de Groot, JP Jones - Drug metabolism and disposition, 2001 - ASPET
Structure activity relationships (SAR), three-dimensional structure activity relationships (3D-
QSAR), and pharmacophores represent useful tools in understanding cytochrome P450 …

Synthetic and natural compounds that interact with human cytochrome P450 1A2 and implications in drug development

B Wang, SF Zhou - Current medicinal chemistry, 2009 - ingentaconnect.com
Human cytochrome P450 1A2 (CYP1A2) is one of the major CYPs in the liver (&sim13%)
and metabolizes about 20% of clinically used drugs. CYP1A2 is a 515-residue protein with a …

Three‐dimensional quantitative structure activity relationship for Cyp2d6 substrates

R Snyder, R Sangar, J Wang… - Quantitative Structure …, 2002 - Wiley Online Library
Without a crystallized structure for a human cytochrome P450, the use of computational
molecular modeling is one approach to examine the active site requirements of substrate …

Characterization of the CYP3A4 active site by homology modeling

T Tanaka, T Okuda, Y Yamamoto - Chemical and pharmaceutical …, 2004 - jstage.jst.go.jp
Human microsomal cytochrome P450s participate in drug metabolism and detoxification.
Among them, CYP3A4 is the most important isoform for drug–drug interactions. To gain a …

Cytochrome P450 structure–function: insights from molecular dynamics simulations

PC Nair, RA McKinnon, JO Miners - Drug metabolism reviews, 2016 - Taylor & Francis
Abstract Cytochrome P450 (CYP) family 1, 2, and 3 enzymes play an essential role in the
metabolic clearance and detoxification of a myriad of structurally and chemically diverse …

Human cytochrome P450 1A1 structure and utility in understanding drug and xenobiotic metabolism

AA Walsh, GD Szklarz, EE Scott - Journal of Biological Chemistry, 2013 - ASBMB
Cytochrome P450 (CYP) 1A1 is an extrahepatic monooxygenase involved in the metabolism
of endogenous substrates and drugs, as well as the activation of certain toxins and …

Drugs behave as substrates, inhibitors and inducers of human cytochrome P450 3A4

SF Zhou - Current drug metabolism, 2008 - ingentaconnect.com
Human cytochrome P450 (CYP) 3A4 is the most abundant hepatic and intestinal phase I
enzyme that metabolizes approximately 50% marketed drugs. The crystal structure of bound …