3D-QSAR Study on Diindolylmethane and Its Analogues with Comparative Molecular Field Analysis (CoMFA)  

作　　者：BENABADJI Sakin Hayat 陈海峰 袁身刚 闻韧 

机构地区：[1]Key Laboratory of Computer Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences [2]Department of Medicinal Chemistry, Medical Center of Fudan University

出　　处：《Chinese Journal of Chemistry》2003年第1期20-24,共5页中国化学（英文版）

基　　金：ProjectsupportedbytheMajorStateBasicResearchDevelopmentProgram (No .G19980 5 1115 )andtheNationalNaturalScienceFoundationofChina (Nos .2 9832 0 5 0 ,2 9872 0 48,2 9872 0 2 9and 2 0 0 730 5 8)

摘　　要：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.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.

关 键 词：D-QSAR COMFA DIINDOLYLMETHANE CYP 1A1 

分 类 号：O643.3[理学—物理化学]