天然产物研究与开发2017，Vol.29Issue(10)：1666-1670,1727,6.DOI:10.16333/j.1001-6880.2017.10.006
紫花苜蓿中4种黄酮类化合物抗氧化活性的DFT研究
Theoretical Investigation on Antioxidant Activity of Four Flavonoids from Medicago sativa L.by Density Functional Theory
摘要
Abstract
To study the antioxidant ability order of the four flavonoids compounds from Medicago sativa L.Four main flavonoids from the Medicago sativa L.were studied using the Density Functional Theory (DFT) B3LYP method with 6-311 + + G (d,p) basis set.Their activities were analyzed based on molecular structure,free radical geometry,bond dissociation energy (BDE) and the energy gap between HOMO and LUMO.The antioxidant ability order of the four flavonoid compounds is Quercetin ＞ Luteolin ＞ Genistein ＞ Formononetin,which is consistent with the experimental conclusion reported in literature.The results showed that the DFT method can provide theoretical guidance for the selection of natural flavonoid antioxidants.关键词
紫花苜蓿/黄酮/DFT/键离解能(BDE)/抗氧化活性Key words
Medicago sativa L./flavonoid/DFT/bond dissociation energy (BDE)/antioxidant activity分类
化学化工引用本文复制引用
胡栋宝,伍贤学,陈文静,杨猛,李银科..紫花苜蓿中4种黄酮类化合物抗氧化活性的DFT研究[J].天然产物研究与开发,2017,29(10):1666-1670,1727,6.基金项目
国家自然科学基金(21562044) （21562044）
云南省教育厅资助性项目(2016ZZX200) （2016ZZX200）
