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学科主题: 计算机化学与化学信息学
题名: 3D-QSAR study on diindolylmethane and its analogues with comparative molecular field analysis (CoMFA)
其他题名: 用CoMFA 对双吲哚甲烷及气类似物的 3D-QSAR 研究
作者: Benabadji, Kakina Hayat ; Chen HF(陈海峰) ; Yuan SG(袁身刚) ; Wen R(闻韧)
通讯作者: 袁身刚 ; 闻韧
刊名: Chin. J. Chem.
发表日期: 2003
卷: 21, 期:1, 页:20-24
收录类别: SCI
部门归属: 复旦大学上医大; 中国科学院上海有机化学研究所计算机化学与化学信息研究室
英文摘要: 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 structur and their induction of CYP 1A1-associated ethoxyresorufin-O_deehylase (EROD) activity. A DISCO model of pharmacophore was derived to guide the su[erposition 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 signiffcant 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.
语种: 英语
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WOS记录号: WOS:000180197000006
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20595
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
Benabadji, Kakina Hayat,Chen HF,Yuan SG,et al. 3D-QSAR study on diindolylmethane and its analogues with comparative molecular field analysis (CoMFA)[J]. Chin. J. Chem.,2003,21(1):20-24.
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