Quantum Chemical Study on Structure-activity Relationship of Several Kinds of Drugs  

作　　者：李小红 程新路 张瑞州 杨向东 

机构地区：[1]Institute of Atom and Molecular Physics, Sichuan University, Chengdu 610065, China [2]Xinxiang Teacher’s College, Xinxiang 453000, China

出　　处：《Chinese Journal of Structural Chemistry》2005年第5期513-520,490,共9页结构化学（英文）

基　　金：The project was supported by the National Natural Science Foundation of China (No.10274055) and Natural Science Foundation of Henan Province (2004601107)

摘　　要：The structure-activity relationship of several drugs with similar structure has been investigated by using ab initio method. The relation between the dipole moments and biological activities of these drugs was judged after comparing their geometric structures, dipole moments and inhibitory concentrations. In principle, new drug molecule could be reasonably designed by altering the place of groups and ultimately, the potential drug could be screened by comparing the dipole moments of obtained molecules.The structure-activity relationship of several drugs with similar structure has been investigated by using ab initio method. The relation between the dipole moments and biological activities of these drugs was judged after comparing their geometric structures, dipole moments and inhibitory concentrations. In principle, new drug molecule could be reasonably designed by altering the place of groups and ultimately, the potential drug could be screened by comparing the dipole moments of obtained molecules.

关 键 词：quantitative structure-activity relationship (QSAR) dipole moment ab initio calculation biological activity 

分 类 号：O641.12[理学—物理化学]