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 fou...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.展开更多
文摘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.
