Q型信息群分辅助设计蝙蝠葛碱衍生物  

Q-MODEL INFORMATION CLUSTER ANALYSIS ASSISTED DESIGN OF DAURICINE DERIVATIVES

作　　者：蔡惠明[1] 黄枕亚 杨祯祥 王尔华[1] 彭司勋[1] 

机构地区：[1]中国药科大学药物化学研究室

出　　处：《中国药科大学学报》1989年第1期1-4,共4页Journal of China Pharmaceutical University

摘　　要：以蝙蝠葛碱为先导化合物,采用Q型信息群分法,进行计算机辅助系列设计。首先对母体羟基上59种常用取代基,选用π、Vw′和SIC三种化学结构参数作变量,按文献计算方法,将其分成5群、10群及16群。根据实际需要,参考5群分类结果,按群制备了12个蝙蝠葛碱衍生物,并测定了它们的钙调素拮抗活性。结果表明:除化合物Ⅳ外,各群间的活性差异较大,群内活性基本一致。提示第一群是活性群。Dauricine was taken as a lead compound and the Q-model information cluster analysis was employed for the computer-aided molecular design. 59 substituents were clustered into three categories: 5-cluster'. 10-cluster and 16-cluster according to three kinds of chemical structure parameter: π Vw'and SIC. On the basis of the results of the analysis of 5-cluster, 12. derivetives of dauricine were designed and then prepared. Their calmodulin-antagonistic activities were examined. The results showed that the derivatives of different clusters had more varied activities and the derivatives of the same cluster had less varied activities except Ⅳ. The results also showed that the first group of 5-cluster was an active group.

关 键 词：蝙蝠葛碱 Q型信息群分 钙调素 

分 类 号：R932.11[医药卫生—生药学]