量子化学计算研究4种甘薯黄酮清除自由基活性的构效关系  

The Study on the Structure Activity Relationship of Scavenging Free Radical Activity of 4 Kinds of Sweet Potato Flavones by Quantum Chemistry Calculation

作　　者：张文婷 孙健[1] 钮福祥[1] 朱红[1] 岳瑞雪[1] 张毅[1] 徐飞[1] 马晨 Zhang Wenting;Sun Jian;Niu Fuxiang;Zhu Hong;Yue Ruixue;Zhang Yi;Xu Fei;Ma Chen(Xuzhou Institute of Agricultural Sciences in Xuhuai District,Jiangsu Xuzhou Sweet Potato Research Center,Xuzhou 221131,China)

机构地区：[1]江苏徐淮地区徐州农业科学研究所/中国农业科学院甘薯研究所,江苏徐州221131

出　　处：《山东化工》2022年第7期8-10,共3页Shandong Chemical Industry

基　　金：财政部和农业农村部:国家现代农业产业技术体系(CARS-10-B22);江苏省人事厅“六大人才高峰”项目(SWYY-224)。

摘　　要：以甘薯中含有的槲皮素、木犀草素、杨梅素和鼠李柠檬素4种黄酮类分子作为研究对象,使用密度泛函方法计算得出4种分子的结构参数、分子前线轨道分布(HOMO&LUMO)、能隙△E等理论参数,分析了四种甘薯黄酮类化合物清除自由基的活性,同时实测4种化合物对DPPH自由基的清除活性。通过数据分析初步判断出这4种黄酮类化合物抗氧化活性的大小顺序为:杨梅素>槲皮素>木犀草素>鼠李柠檬素,而实际测得的抗氧化活性顺序为槲皮素杨梅素木犀草素鼠李柠檬素。这是因为槲皮素分子构型为平面构型,有利于抗氧化清除自由基反应时形成稳定的自由基中间体。Taking quercetin,luteolin,myricetin and rhamnocitrin contained in sweet potato as the research object,using the density functional theory to calculate the structural parameters of 4 kinds of molecules,molecular frontier orbital distribution(HOMO&LUMO),energy gap△E and other theoretical parameters,the free radical scavenging activities of four sweet potato flavonoids were analyzed,and the scavenging activities of four compounds on DPPH free radicals were measured.Through data analysis,it is preliminarily judged that the order of the antioxidant activity of these four flavonoids is:myricetin>quercetin>luteolin>rhamnolimonin,the actual measured antioxidant activity sequence is quercetin>myricetin>luteolin>rhamnolimonin.This is because the molecular configuration of quercetin is planar,which is conducive to the formation of stable free radical intermediates during antioxidant scavenging reaction.

关 键 词：量子化学计算 黄酮 自由基 密度泛函理论 

分 类 号：O641[理学—物理化学]