量子化学计算对自由基清除肽的构效关系  

The Structure-Activity Relationship of Free Radical Scavenging Peptides Calculated by Quantum Chemistry

作　　者：董梦依 王倩芸 刘科梅 陆豫[3] 余勃[3] DONG Meng-yi;WANG Qian-yun;LIU Ke-mei;LU Yu;YU Bo(School of Environment and Chemical Engineering,Nanehang University,Nanehang 330031;School of Food Science and Technology,Nanehang University,Nanchang 330031;Sino-German Joint Research Institute,Nanehang University,Nanehang 330047)

机构地区：[1]南昌大学资源环境与化工学院,江西南昌330031 [2]南昌大学食品科技学院,江西南昌330031 [3]南昌大学中德联合研究院,江西南昌330047

出　　处：《食品工业科技》2018年第16期21-26,共6页Science and Technology of Food Industry

基　　金：国家自然科学基金青年基金项目(31301435);江西省科技厅重点研发项目(20171BBF60005)

摘　　要：为从理论层面探讨自由基清除肽的构效关系,阐述其作用机制,选取十二种自由基清除肽为研究对象,采用半经验AM1和密度泛函理论(DFT)等方法进行量子化学计算,并通过体外自由基清除实验测定它的活性,将理论计算值和实验测定值进行分析比对。结果表明,Trp的吲哚结构、Tyr的酚羟基结构、Ser与Thr的羟基结构、His的杂环结构,以及氨基的氮原子、羧基的氧原子和肽键都是极其重要的活性位点,对RSP清除自由基发挥着极大的作用;RSP清除自由基活性强弱顺序与RSP清除DPPH·的能力顺序大致相同,推测能通过能隙值判断多肽清除DPPH·的能力强弱。In order to explore the structure-activity relationship and elucidate its mechanism of action from the theoretical aspect,twelve free radical scavenging peptides were selected as the research object. Quantitative chemical calculations were carried out by using semi-empirical AM1 and density functional theory（ DFT）. It ＇s activity was measured by in vitro free radical scavenging assay,the theoretical data and experimental data were analyzed and compared. The results showed that the indole structure of Trp,the phenolic hydroxyl structure of Tyr,the hydroxyl structure of Ser and Thr,the heterocyclic structure of His,the nitrogen atom of amino group,the oxygen atom of carboxyl group and the peptide bond were all the most important active sites,playing a significant role in clearing RSP radical scavenging.The order of activity of free radical scavenging by RSP was the same as that of RSP scavenging DPPH· approximately,suggesting that the energy gap could used to determine the ability of peptides to scavenging DPPH·.

关 键 词：量子化学计算 自由基清除肽 自由基活性 密度泛函理论 

分 类 号：TS201.2[轻工技术与工程—食品科学]