内啡肽－morphiceptin的构象和量子力学研究  

CONFORMATIONAL ANALYSIS AND QUANTUM MECHANICS STUDIES OF MORPHICEPTINE

作　　者：王俊梅[1] 叶学其[1] 中国科学院研究生院 

机构地区：[1]北京大学化学与分子工程学院

出　　处：《药学学报》1996年第7期502-508,共7页Acta Pharmaceutica Sinica

摘　　要：本文用分子动力学方法对内啡肽ｍｏｒｐｈｉｃｅｐｔｉｎ（Ｔｙｒ１Ｐｒｏ２Ｐｈｅ３Ｐｒｏ４ＮＨ２）进行了构象研究。所得结果与１Ｈ，１３ＣＮＭＲ和其它实验方法的结果一致，证明我们的构象搜索方法有效。量子力学计算表明此多肽和吗啡在空间和电性上非常相近。因此。Morphiceptin (Tyr 1 Pro 2 Phe 3 Pro 4 NH 2) is an endopeptide just as enkephalin and β casomorphine. Morphiceptine displays high selectivity to μ receptor. Most of the spatial characters of the bioactive conformation have been elucidated by 1H and 13 CNMR spectroscopy in recent years. However, theoretical research of this peptide has not kept up with experimental studies. In this paper,molecular dynamic simulation and systematic conformation search for this peptide have been performed. We intended to explore a set of low energy conformations . Our computational results have shown that our theoretical method in finding the preferential conformations is very efficient. Comparison of the electronic characters between morphiceptin and morphine after optimization using AM1 parameterization has been made. The comparative results have manifested that morphiceptin and morphine are very similar in both spatial arrangement and electronic characters.

关 键 词：内啡肽 morphiceptin 量子力学 构象 

分 类 号：R977.6[医药卫生—药品]