基于计算机模拟的拟糖三肽的设计与合成  

Design and Synthesis of Glyco-replica Tripeptides Based on Molecular Modeling

作　　者：单丽[1] 徐杰诚[1] 夏宗芗[1] 李家大[2] 王克夷[2] 

机构地区：[1]中国科学院上海有机化学研究所生命有机化学国家重点实验室,上海200032 [2]中国科学院上海生命科学院生物化学与细胞生物学研究所,上海200031

出　　处：《化学学报》2004年第2期199-203,共5页Acta Chimica Sinica

摘　　要：基于噬菌体展示的结果 ,对三种拟糖多肽与葡糖淀粉酶的相互作用进行了分子动力学模拟 .计算机模拟结果表明 ,多肽N 端碱性氨基酸残基可与酶的活性中心结合 .在此基础上 ,设计并用液相法合成了 3个三肽 (RSA ,KSA ,RCA) ,用于制备与葡糖淀粉酶或αBased on the results of phage display, the interactions between three glyco replica peptides and glucoamylase were investigated by molecular dynamics simulation. The results of the computer modeling showed that the basic amino acid residue at N terminus of each oligopeptide was bound to the active sites of the enzyme. Three tripeptides were designed using molecular modeling and synthesized by liquid phase synthesis method, which are to be used to prepare the crystals of the complexes with glucoamylase or α amylase.

关 键 词：计算机模拟 拟糖三肽 设计 葡糖淀粉酶 相互作用 分子动力学 液相合成 

分 类 号：O636.1[理学—高分子化学]