Bukn还原型硫辛酸抗氧化活性的理论研究  

Theoretical research on the antioxidant activity of dihydrolipoic acid

作　　者：柴培[1] 李代禧[1] 陈雯霞[1] 刘立[1] 潘琦[1] 余华星[1] 王丹丹[1] 

机构地区：[1]上海理工大学医疗器械与食品学院,上海200093

出　　处：《计算机与应用化学》2015年第2期135-138,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(51076108);上海市重点学科项目(T0503和P0502);上海市自然科学基金(12ZR1420400);上海市"创新行动计划"国际科技合作项目(12430702000);上海市联盟计划项目和上海理工大学人文社会科学基金项目(14YZ092)

摘　　要：硫辛酸是一种强抗氧化剂,本文运用量子化学计算,模拟了还原型硫辛酸即二氢硫辛酸(DHLA)和谷胱甘肽(GSH)在真空、水和四氯化碳3种溶剂环境中发生氧化反应的过程,来研究它们在这3种溶剂条件下的抗氧化活性。以GSH作对比,分析得出DHLA上的巯基抗氧化活性较强,且其作用机理为2个S-H键同时发生断裂。此外,通过对比分析真空和溶剂环境中的键解离焓、质子解离焓和HOMO、LUMO能级差值,发现溶剂环境极性越大,越容易发生电子转移反应:极性越小,越易发生自由基反应。Dihydrolipoic is a strong antioxidant. In current research, quantum chemical calculation was used to investigate the antioxidant activity of DHLA and GSH in vacuum, water and CCL by means of the molecular simulation. Compared with GSH, the result showed that the antioxidant activity of DHLA is stronger. And the antioxidant mechanism of DHLA is the two S-H bonds simultaneously broken. Through the comparison with bond dissociation enthalpy, proton dissociation enthalpy and the gap of HOMO and LUMO energy in different solvents, the antioxidant mechanism prefers to the electron transfer reaction when the polarity of the solvent increased and it prefers to the sulfur radical reaction when the polarity of the solvent decreased.

关 键 词：抗氧化 还原型硫辛酸 谷胱甘肽 巯基 解离焓 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]