| 部分雌激素的计算机分子结构模型分析 |
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| 引用本文： | 颜君杰,陆阳.部分雌激素的计算机分子结构模型分析[J].上海交通大学学报(医学版),2011,31(6):775-777. |
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| 作者姓名： | 颜君杰 陆阳 |
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| 作者单位： | 上海交通大学医学院药学系,上海,200025 |
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| 摘 要： | 目的探讨部分雌激素结构特征,对Schueler雌激素活性规则作出补充。方法应用化学生物分子模型及仿真软件ChemBio3D Ultra 11.0对常见的甾体类雌激素(雌二醇)和非甾体类雌激素(反-己烯雌酚)的三维结构模型进行观察,分析原子间距、共轭平面等主要参数。结果甾体类雌激素分子结构参数符合Schueler雌激素结构活性要求,而某些非甾体类雌激素分子结构参数不符合Schueler雌激素结构活性要求。反-己烯雌酚的苯环平面与烯键平面成56.7°和72.6°夹角。结论雌激素化合物中的甾体母核可能是满足Schueler活性要求的必要条件,反-己烯雌酚的共轭平面受侧链的空间位阻影响而形成夹角。
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| 关 键 词： | 雌激素 结构特征 三维结构模型 |
Computer-based molecular structure model analysis of some estrogens |
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| YAN Jun-jie,LU Yang.Computer-based molecular structure model analysis of some estrogens[J].Journal of Shanghai Jiaotong University:Medical Science,2011,31(6):775-777. |
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| Authors: | YAN Jun-jie LU Yang |
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| Institution: | YAN Jun-jie,LU Yang(Department of Pharmacy,Shanghai Jiaotong University,Shanghai 200025,China) |
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| Abstract: | Objective To explore the structure features of some estrogens,and make supplementation to Schueler rule of estrogen activity.Methods Biomolecular model and computer-based simulation software ChemBio3D Ultra11.0 were employed to observe the three dimensional structure model of common estrogens including steroid estrogen(estradiol) and non-steroidal estrogen(diethylstibestrol),and parameters of molecular distance and conjugate planes were analysed.Results The molecular structure parameters of steroid estrogen... |
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| Keywords: | estrogen structure feature three-dimensional structure model |
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