四氢异喹啉化合物CPU23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
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摘要: 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。Abstract: 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 simi
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