摘要
用AM1方法对20个四环香豆素类化合物进行了电子构型、电荷分布、优势构象的理论研究,着重对其构效关系进行了讨论.结果表明,具有药效作用的分子都有相似的优势构象.它为该类药物分子设计和相关酶结构分析提供了新思路.
The coumarin＇s compounds are known as a set of new drugs with anti -HIV. The structure -activity relationship is studied on twenty tetra - cyclic coumarin derivatives by using AM1 method, particularly in molecular structure,electronic configuration and predomination conformational analysis. The results show that all the effective molecules have the similar predomination conformations, which provides h new approach for drug design and related enzymic structure analysis.
出处
《湖北大学学报（自然科学版）》
CAS
北大核心
2005年第4期373-375,380,共4页
Journal of Hubei University：Natural Science
关键词
香豆素衍生物
抗爱滋病药物
AMI
优势构象
coumarin derivatives
anti - AIDS drugs
AM 1
predomination conformations
