Pharmaceutical research

QSAR analysis of the inhibition of recombinant CYP 3A4 activity by structurally diverse compounds using a genetic algorithm-combined partial least squares method

S Wanchana, F Yamashita, M Hashida

Index: Wanchana, Suchada; Yamashita, Fumiyoshi; Hashida, Mitsuru Pharmaceutical Research, 2003 , vol. 20, # 9 p. 1401 - 1408

Full Text: HTML

Citation Number: 57

Abstract

Abstract Purpose. To develop a quantitative structure/activity relationship (QSAR) model for predicting drug-CYP 3A4 interactions. Method. The inhibitory effect of 53 structurally diverse drugs on the metabolism of 7-benzyloxy-4-trifluoromethyl coumarin (BFC) by recombinant CYP 3A4 was evaluated using a rapid microtiter plate assay. For each drug, a total of 220 two-dimensional topological indices were calculated using Molconn-Z software. Using a ...