| 3D－QSAR Study on Diindolylmethane and Its Analogues with Comparative Molecular Field Analysis(CoMFA) |
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| 引用本文： | BENABADJL.Sakina Hayat 陈海峰 等. 3D－QSAR Study on Diindolylmethane and Its Analogues with Comparative Molecular Field Analysis(CoMFA)[J]. 中国化学, 2003, 21(1): 20-24. DOI: 10.1002/cjoc.20030210107 |
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| 作者姓名： | BENABADJL.Sakina Hayat 陈海峰 等 |
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| 作者单位： | [1]DepartmentofMedicinalChemistry,MedicalCenterofFudanuniversity,Shanghai200032,China [2]KeyLaboratoryofComputerChemistry,ShanghaiInstituteofOrganicChemistry,ChineseAcademyofSciences,Sha |
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| 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 derved 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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| 关 键 词： | 3D-QSAR CoMFA CYPIAI 比较分子场分析 三维定量构效关系 模拟分析 二二氢吲哚基甲烷 |
3D‐QSAR Study on Diindolylmethane and Its Analogues with Comparative Molecular Field Analysis (CoMFA) |
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| Benabadji Saldina Hayat,Wen Ren,Chen Hai‐Feng,Yuan Shen‐Gang. 3D‐QSAR Study on Diindolylmethane and Its Analogues with Comparative Molecular Field Analysis (CoMFA)[J]. Chinese Journal of Chemistry, 2003, 21(1): 20-24. DOI: 10.1002/cjoc.20030210107 |
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| Authors: | Benabadji Saldina Hayat Wen Ren Chen Hai‐Feng Yuan Shen‐Gang |
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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 (q2) and non cross‐validation (r2) 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: | 3D‐QSAR CoMFA diindolylmethane CYP 1A1 |
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