CNDO分子轨道法研究抗丝虫病药物的构效关系  

ON STRUCTURE-ACTIVITY RELATIONSHIP OF ANTIFILARIASIS MEDICINES BY CNDO MOLECULAR ORBITAL METHOD

作　　者：朱灵峰[1] 范彩玲[1] 李爱荣 张德聪[1] 

机构地区：[1]河南农业大学基础科学学院,华南理工大学

出　　处：《郑州大学学报（自然科学版）》1996年第4期74-77,共4页Journal of Zhengzhou University (Natural Science)

摘　　要：本文对口服抗丝虫病新药５－硝基米唑和５－硝基－２－呋喃乙烯衍生物及其类似物的量子化学指数进行了ＣＮＤＯ／２计算．结果发现：有六项量子化学指标与杀虫效果有一定联系．初步确定了这些化合物的主要活性中心位置，有效药物分子与寄生虫体的相互作用为亲核化学反应，为寻找抗丝虫病活性更高的药物提供了有效的理论指导．A series of 5-nitro-imidazole and 5-nitro-2-furaneth-enoid derivatives are calculated by means of CNDO/2 method. The data of six items are related with filaricidal effect, The position of main active center of these compounds is determined. The interaction between filariasis and the derivatives is a kind of nucleophilic reaction. The results offer a theoretical guide to search the derivatives with higher antifilariasis activity.

关 键 词：构效关系 抗丝虫病药物 CNDO 分子轨道法 

分 类 号：TQ463.53[化学工程—制药化工] R978.6[医药卫生—药品]