| 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 |
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| 引用本文： | 胡冬华,高艳辉,陈雪松,邱智东.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[J].东北师大学报(自然科学版),2009,41(4). |
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| 作者姓名： | 胡冬华 高艳辉 陈雪松 邱智东 |
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| 作者单位： | 长春中医药大学药学院,吉林,长春,130117 |
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| 基金项目： | 国家重大科技基金资助项目 |
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| 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.
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| 关 键 词： | 玉米须 黄酮 抗氧化活性 分子模拟 量子化学计算 |
Quantum chemistry studies on molecular structure and character of the flavonoids in herbs of corn silk and their anti-oxidation activity |
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| HU Dong-hua,GAO Yan-hui,CHEN Xue-song,QIU Zhi-dong.Quantum chemistry studies on molecular structure and character of the flavonoids in herbs of corn silk and their anti-oxidation activity[J].Journal of Northeast Normal University (Natural Science Edition),2009,41(4). |
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| Authors: | HU Dong-hua GAO Yan-hui CHEN Xue-song QIU Zhi-dong |
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| Institution: | HU Dong-hua,GAO Yan-hui,CHEN Xue-song,QIU Zhi-dong(College of Pharmacy,Traditional Chinese Medicine College of Changchun,Changchun 130117,China) |
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| Abstract: | 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 b... |
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| Keywords: | herbs of corn silk flavonoid anti-oxidation activity molecular simulation quantum chemistry calculation |
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