维甲类化合物的构效关系研究维甲类与受体结合作用的三维构效关系

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维甲类化合物的构效关系研究维甲类与受体结合作用的三维构效关系

王敏敏, 黄牛, 杨光中, 郭宗儒^*

中国协和医科大学中国医学科学院药物研究所, 北京 100050

收稿日期:1996-03-27 修回日期:1996-05-20 出版日期:1996-06-15 发布日期:1996-06-15
通讯作者: 郭宗儒*

Study on 3D-QSAR of Retinoids 3D-Interaction between Retinoids and their Receptor

Min-Min Wang, Niu Huang, Guang-Zhong Yang, Zong-Ru Guo^*

Institute of Materia Medica; Peking Union Medical College; Chinese Academy of Medical Sciences; Beijing 100050

Received:1996-03-27 Revised:1996-05-20 Online:1996-06-15 Published:1996-06-15
Contact: Zong-Ru Guo*

摘要/Abstract

摘要： 准确地预测配体-受体的结合常数是基于受体结构设计(structure-based design) 的一个重要方面。目前的全新设计(denovo design) 或3D 数据库搜寻的方法大都侧重于结构的生成而对结构的定量评价有所忽视, 本文以附睾维甲酸结合蛋白(ERABP) 为模板, 用DOCK 程序研究了一组维甲类化合物与受体的相互作用, 得到一个预测受体结合常数的方程。另外, 对DOCK后的分子构象进行了CoMFA 分析, 得到这类化合物的作用模型。

关键词: 维甲类化合物, DOCK, CoMFA

Abstract: Fast and precise prediction of the receptor-ligand binding constant is an important aspect of structure-based drug design. Almost all de novo design methods or 3D database search methods tend to structure generation instead of structure evaluation. In this article, epididymal retinoic acid binding protein (ERABP) was used as a template to simulate the interaction between retinoids and their receptor. We deduced an equation predicting the drug-receptor binding constant. Furthermore, the conformers after docking were used in CoMFA analysis to get a pharmacophore model of this series of compounds.

Key words: Retinoids, DOCK, CoMFA

Supporting: The project is supported by Natural Science Foundation of China.

王敏敏, 黄牛, 杨光中, 郭宗儒^*. 维甲类化合物的构效关系研究维甲类与受体结合作用的三维构效关系[J]. .

Min-Min Wang, Niu Huang, Guang-Zhong Yang, Zong-Ru Guo^*. Study on 3D-QSAR of Retinoids 3D-Interaction between Retinoids and their Receptor[J]. .

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