Common Pharmacophore Model and 3D-QSAR Analysis of Two Different Tyrphostin Families  

作　　者：Ning LIAO Ting Jun HOU Jia Quan WANG Chong Xi LI Xiao Jie XU(Department of Chemistry,Beida-Jiuyuan Molecular Design Laboratory.Peking University, Beijing 100871) 

出　　处：《Chinese Chemical Letters》1999年第9期755-758,共4页中国化学快报（英文版）

摘　　要：In the present study we investigated two groups of small molecular tyrosine kinase phosphorylation inhibitors (tyrphostins) with quite different structures (19 compounds of the benzylidene malononitrile famliy and 13 compounds of the 3-substituted indolin-2-ones family). With the aid of a pharmacophore analysis method (CATALYST). a common three-dimensional pharmacophore model to these two kinds of molecules has been discovered. A better 3D-QSAR analysis based on the generated pharmacophore model was conducted (correlate coeffcient R=0.956) and the model shows very good predictive ability.In the present study we investigated two groups of small molecular tyrosine kinase phosphorylation inhibitors (tyrphostins) with quite different structures (19 compounds of the benzylidene malononitrile famliy and 13 compounds of the 3-substituted indolin-2-ones family). With the aid of a pharmacophore analysis method (CATALYST). a common three-dimensional pharmacophore model to these two kinds of molecules has been discovered. A better 3D-QSAR analysis based on the generated pharmacophore model was conducted (correlate coeffcient R=0.956) and the model shows very good predictive ability.

关 键 词：pharmacophore model 3D-QSAR TYRPHOSTIN 

分 类 号：TQ460.72[医药卫生—药物分析学]