四氢异喹啉化合物CPU　23与硝苯啶的分子模拟及其构象分析

Molecular Modeling and Conformational Analysis of Tetrahydroisoquinoline Compound CPU 23 and Nifedipine

借助于ＰＯＬＹＧＥＮ软件包在ＳＧＩ－４Ｄ２５Ｇ超级工作站上对四氢异喹啉化合物ＣＰＵ２３和硝苯啶的化学结构进行了分子模拟。从分子模拟所得构象的分析比较发现：两者在空间构象及其有关性质方面存在一定相似性，从而进一步从理论上证实了药理试验结果。

Two molecular structures of CPU 23,which was proved to be a calcium antagonist interactingwith DAP binding site,and nifedipine were mimicked on a SGI-4D 25G computer with the POLYGEN software.The molecular modeling results showed that there were some similarities in conformation and relevant properties between CPU 23 and nifedipine.It was further suggested that CPU 23 might exert its cardiovascular effects by interaction with the dihydropyridine raceptor on the L-type calcium channel.