几种玉米须黄酮分子结构性质及抗氧化活性的量子化学研究  

Quantum chemistry studies on molecular structure and character of the flavonoids in herbs of corn silk and their anti-oxidation activity

作　　者：胡冬华[1] 高艳辉[1] 陈雪松[1] 邱智东[1] 

机构地区：[1]长春中医药大学药学院,吉林长春130117

出　　处：《东北师大学报（自然科学版）》2009年第4期107-111,共5页Journal of Northeast Normal University(Natural Science Edition)

基　　金：国家重大科技基金资助项目(2009ZX09103-348)

摘　　要：采用理论计算化学手段结合分子动力学与量子化学方法,对玉米须相关的几种黄酮类化合物槲皮素、木犀草素、芹菜素分子结构和活性进行了理论计算.从几何结构、自由基稳定性、前线轨道能等角度分析了影响黄酮类化合物抗氧化活性的因素.在分子层面上探讨了玉米须黄酮的抗氧化作用机理,预测的黄酮类化合物的抗氧化活性与实验结果一致.Theoretical calculation method including molecular dynamics simulation and quantum chemistry calculation were employed to study the three flavonoids in herbs of corn silk and their anti-oxidation activity. Geometry structure optimizations of quercetin,luteolin and apigenin were performed. The geometry structure,electron character and the frontier molecular orbital were analyzed to explore the key factors that influence the anti-oxidation activity of the flavonoids at the molecular level. Several advices have been given related with the geometry optimization of different flavonoids content varieties in corn silk, the results can provide theoretical directions and references in the field of research and utilization about the flavonoids in herbs of corn silk.

关 键 词：玉米须 黄酮 抗氧化活性 分子模拟 量子化学计算 

分 类 号：O641[理学—物理化学]