物理化学学报 >> 2002, Vol. 18 >> Issue (12): 1087-1092.doi: 10.3866/PKU.WHXB20021207

研究论文 上一篇    下一篇

褪黑激素受体拮抗剂的三维定量构效关系研究

朱丽荔;徐筱杰   

  1. 北京大学化学与分子工程学院,北京 100871
  • 收稿日期:2002-02-01 修回日期:2002-06-17 发布日期:2002-12-15
  • 通讯作者: 徐筱杰 E-mail:xiaojxu@chem.pku.edu.cn

3D-QSAR Analyses of Melatonin Antagonists

Zhu Li-Li;Xu Xiao-Jie   

  1. College of Chemistry and Molecular Engineering, Peking University,Beijing 100871
  • Received:2002-02-01 Revised:2002-06-17 Published:2002-12-15
  • Contact: Xu Xiao-Jie E-mail:xiaojxu@chem.pku.edu.cn

摘要: 采用两种分子场分析方法即比较分子场分析法(CoMFA)和比较分子相似因子分析法(CoMSIA)进行了37个褪黑激素受体拮抗剂的构效关系研究.计算结果表明,两种方法得到的构效关系模型都具有较好的预测能力.在计算中,还考察了不同格点距离和电荷计算方法对构效关系模型的影响.通过分析分子场等值面图在空间的分布,可以观察到叠合分子周围分子场特征对化合物活性的影响,为设计新的褪黑激素拮抗剂提供了一些理论依据.

关键词: 褪黑激素, 拮抗剂, 三维定量构效关系(3D-QSAR), 比较分子场分析法

Abstract: In this paper, two kinds of 3D-QSAR techniques: comparative molecular fields analysis (CoMFA) and comparative similarity indices analysis (CoMSIA) were applied using a data set of 37 melatonin antagonists. The influences of different grid spacing and partial charge models were systematically investigated. The CoMFA contour plots identified several essential features including steric and electrostatic fields, which are valuable for us to take insight into the mechanisms of the intermolecular interactions between inhibitors and receptor.

Key words: Melatonin, Antagonist, 3D-QSAR, CoMFA, CoMSIA