上海交通大学学报（医学版）

›› 2011, Vol. 31 ›› Issue (6): 775-.doi: 10.3969/j.issn.1674-8115.2011.06.020

• 论著（基础研究） • 上一篇    下一篇

部分雌激素的计算机分子结构模型分析

颜君杰, 陆 阳   

  1. 上海交通大学 医学院药学系, 上海 200025
  • 出版日期:2011-06-28 发布日期:2011-06-27
  • 通讯作者: 陆 阳, 电子信箱: luyangssmu@yahoo.com。
  • 作者简介:颜君杰(1987—), 男, 硕士生；电子信箱: yjj0567011@yahoo.com.cn。

Computer-based molecular structure model analysis of some estrogens

YAN Jun-jie, LU Yang   

  1. Department of Pharmacy, Shanghai Jiaotong University, Shanghai 200025, China
  • Online:2011-06-28 Published:2011-06-27

PDF (PC)

1281

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。

关键词: 雌激素, 结构特征, 三维结构模型

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 were inline with estrogen activity as described by Schueler rule, while some molecular structure parameters of non-steroidal estrogen were not. The angles between the planes of benzene rings and alkene in diethylstibestrol were 56.7° and 72.6°respectively. Conclusion The steroid nuclei of estrogens are important for estrogen activity as described by Schueler rule. The conjugate plane in diethylstibestrol is not coplanar due to intramolecular steric interaction.

Key words: estrogen, structure feature, three-dimensional structure model