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

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α

Based 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.