| 3D-QSAR Study on Diindolylmethane and Its Analogues with Comparative Molecular Field Analysis (CoMFA) |
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| 作者姓名： | BENABADJI Sakin Hayat 陈海峰 袁身刚 闻韧 |
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| 作者单位： | Department of Medicinal Chemistry，Medical Center of Fudan University，Key Laboratory of Computer Chemistry，Shanghai Institute of Organic Chemistry，Chinese Academy of Sciences，Key Laboratory of Computer Chemistry，Shanghai Institute of Organic Chemistry，Chinese Academy of Sciences，Department of Medicinal Chemistry，Medical Center of Fudan University Shanghai 200032，China，Shanghai 200032，China，Shanghai 200032，China，Shanghai 200032，China |
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| 基金项目： | 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) |
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| 摘 要： | ＩｎｔｒｏｄｕｃｔｉｏｎＢｒｅａｓｔｃａｎｃｅｒｉｓｏｎｅｏｆｔｈｅｌｅａｄｉｎｇｃａｕｓｅｓｏｆｐｒｅｍａｔｕｒｅｄｅａｔｈｉｎＮｏｒｔｈＡｍｅｒｉｃａｎｗｏｍｅｎ .Ｉｔｉｓａｎｅｓｔｒｏｇｅｎ ｄｅｐｅｎｄｅｎｔｃａｎｃｅｒ,1ｗｈｅｒｅｖａｒｉｏｕｓａｎｔｉｅｓｔｒｏｇｅｎｈａｖｅｂｅｅｎｅｘｔｅｎｓｉｖｅｌｙｄｅ ｖｅｌｏｐｅｄｆｏｒｉｔｓｔｒｅａｔｍｅｎｔ,ｓｕｃｈａｓｂｅｎｚｏｔｈｉｏｐｈｅｎｅ ,ｐｒｏｇｅｓ ｔｅｒｏｎｅ,ａｎｄｔｈｅｃｕｒｒｅｎｔｔａｍｏｘｉｆｅｎ ,ｗｈｉｃｈｐｒｉｍａ…
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3D-QSAR Study on Diindolylmethane and Its Analogues with Comparative Molecular Field Analysis (CoMFA) |
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| BENABADJI,Sakina Hayat a CHEN,Hai-Feng b YUAN,Shen-Gang,bWEN,Ren,a a.3D-QSAR Study on Diindolylmethane and Its Analogues with Comparative Molecular Field Analysis (CoMFA)[J].Chinese Journal of Chemistry,2003(1). |
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| Authors: | BENABADJI Sakina Hayat a CHEN Hai-Feng b YUAN Shen-Gang bWEN Ren a a |
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| Institution: | BENABADJI,Sakina Hayat a CHEN,Hai-Feng b YUAN,Shen-Gang,bWEN,Ren,a a Department of Medicinal Chemistry,Medical Center of Fudan University,Shanghai 200032,China bKey Laboratory of Computer Chemistry,Shanghai Institute of Organic Chemistry,Chinese Academy of Sciences,Shanghai 200032,China |
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| 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. |
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| Keywords: | D-QSAR CoMFA diindolylmethane CYP 1A1 |
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