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3D‐QSAR Study on Diindolylmethane and Its Analogues with Comparative Molecular Field Analysis (CoMFA)
Author(s) -
Hayat Benabadji Saldina,
Ren Wen,
HaiFeng Chen,
ShenGang Yuan
Publication year - 2003
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20030210107
Subject(s) - chemistry , quantitative structure–activity relationship , pharmacophore , stereochemistry , loo , computational chemistry
Abstract Comparative molecular field analysis (CoMFA), a three dimensional quantitative structure‐activity relationship (3D‐QSAR) method was applied to a series of diindolylmethane (DIM) analogs to study the relationship between their structure and their induction of CYP 1A1‐associated ethoxyresorufin‐O‐deethylase (EROD) activity. A DISCO model of pharmacophore was derived to guide the superposition of the compounds. The coefficient of cross‐validation ( q 2 ) and non cross‐validation ( r 2 ) for the model established by the study are 0.827 and 0.988 respectively, the value of variance ratio ( F ) is 103.53 and standard error estimate (SEE) is 0.044. These values indicate that the CoMFA model derived is significant and might have a good prediction for the catalytic activity of DIM compounds. As a consequence, the predicted activity values of new designed compounds were all higher than that of the reported value.