桂皮酰异丁胺类化合物定量构效关系的量子化学研究  

Quantum chemistry study on structure-activity relationship of cinnamyl-isobutylamine

作　　者：李晓艳[1] 牛丽颖[2] 孟令鹏[1] 郑世钧[1] 

机构地区：[1]河北师范大学化学学院,河北石家庄050016 [2]河北医科大学中医学院中药系,河北石家庄050091

出　　处：《化学研究与应用》2005年第3期362-365,共4页Chemical Research and Application

基　　金：河北省自然科学基金资助课题(B2004000147)

摘　　要：In order to investigate the relationship between structure and the activity of cinnamyl-isobutylamuine,the ab initio calculation was undertaken and the information of their electronic sturctures was obtained.It is found that the anticonvulsant activities of these kinds of compounds have a linear relationship with energy and composition of LUMO and LUMO(+3).When the drug molecule interacts with the acceptor,there may be occurrence of electron transfer between the drug molecule and the acceptor to form the electron-transferred-complex.The active sites of the drug molecule are at the carbony and ethylene bond.In order to investigate the relationship between structure and the activity of cinnamyl-isobutylamuine,the ab initio calculation was undertaken and the information of their electronic sturctures was obtained.It is found that the anticonvulsant activities of these kinds of compounds have a linear relationship with energy and composition of LUMO and LUMO(+3).When the drug molecule interacts with the acceptor,there may be occurrence of electron transfer between the drug molecule and the acceptor to form the electron-transferred-complex.The active sites of the drug molecule are at the carbony and ethylene bond.

关 键 词：桂皮酰胺 定量构效关系 抗惊生物活性 量子化学研究 

分 类 号：O641.121[理学—物理化学]