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.
出处
《郑州大学学报(自然科学版)》
CAS
1996年第4期74-77,共4页
Journal of Zhengzhou University (Natural Science)
关键词
构效关系
抗丝虫病药物
CNDO
分子轨道法
filariasis
SCF theory
quantum chemistry
nucleophilic reaction
active center