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

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.