摘要
借助于ＰＯＬＹＧＥＮ软件包在ＳＧＩ－４Ｄ２５Ｇ计算机上对四氢异喹啉钙拮抗剂ＣＰＵ２３，ＣＰＵ８０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比较分析发现：化合物（ＣＰＵ２３，ＣＰＵ８０）与硝苯啶在空间构象及其有关性质方面存在一定相似性，从而进一步支持了ＣＰＵ２３，ＣＰＵ８０是作用于Ｌ－型钙通道ＤＨＰ受体的钙拮抗剂的论点。
The chemical structures of CPU 23 and CPU 80, two substituted tetrahydroisoquinoline calcium antagonists, 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 the CPU compounds and nifedipine. The evidence further supported the notion that CPU 23 and CPU 80 might exert their cardiovascular effects by interaction with the dihydropyridine receptor on the L-type calcium channel.
出处
《中国药物化学杂志》
CAS
CSCD
1996年第1期43-46,共4页
Chinese Journal of Medicinal Chemistry
基金
国家自然科学基金
关键词
药物分析
四氢异喹啉
衍生物
硝苯啶
分子模拟
Tetrahydroisoquinoline derivatives
Nifedipine
Calcium antagonists
Dihydropyridine receptors
POLYGEN software
Molecular modeling
