维A类化合物的构效关系研究.I.维A类与受体结合作用的三维构效关系  

STUDY ON THE STRUCTURE ACTIVITY RELATIONSHIPS OF RETINOIDS II. 3D QSAR OF RETINOIDS AND RECEPTOR INTERACTION

作　　者：王敏敏[1,2] 黄牛[1,2] 杨光中 郭宗儒[1,2] 

机构地区：[1]中国医学科学院 [2]中国协和医科大学药物研究所

出　　处：《药学学报》1997年第1期43-48,共6页Acta Pharmaceutica Sinica

基　　金：自然科学基金

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ｂａｓｅｄｄｅｓｉｇｎ）的一个重要方面。目前几乎所有的全新设计（ｄｅｎｏｖｏｄｅｓｉｇｎ）或３Ｄ数据库搜寻的方法都侧重于结构的生成而忽视了对结构的定量评价。本文以副睾维Ａ酸结合蛋白（ＥＲＡＢＰ）为模板，用ＤＯＣＫ程序研究了一组维Ａ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。Precise prediction of the binding constant of ligand to receptor is an important aspect of structure based drug design. Almost all methods including de novo design and 3D database search are over concentrated on structure generation rather than quantitative evaluation of the binding properties of the newly produced molecule. Using epididymal retinoic acid binding protein (ERABP) as a model, we simulated the interaction between retinoids and their receptor with DOCK program and obtained an equation for predicting the binding constants. According to the docking conformers of the ligands, CoMFA was also used to deduce a pharmacophoric model of this series of compound.

关 键 词：维A类化合物 受体 构效关系 分子场分析法 

分 类 号：R977.21[医药卫生—药品]