| 黄酮类化合物抑制黄嘌呤氧化酶活性的定量构效关系 |
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| 引用本文： | 陈艳,堵锡华. 黄酮类化合物抑制黄嘌呤氧化酶活性的定量构效关系[J]. 时珍国医国药, 2011, 22(5): 1095-1097. DOI: 10.3969/j.issn.1008-0805.2011.05.025 |
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| 作者姓名： | 陈艳 堵锡华 |
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| 作者单位： | 徐州工程学院·化学化工学院,江苏,徐州,221008 |
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| 基金项目： | 江苏省自然科学基金，江苏省徐州市科技计划研究项目，江苏省"青蓝工程"科研基金资助项目 |
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| 摘 要： | 目的预测黄酮类化合物抑制黄嘌呤氧化酶的活性。方法基于分子电性距离矢量(MEDV-13)表征22种黄酮类化合物的分子结构,应用最佳子集回归与多元回归的方法建立化合物的抑制黄嘌呤氧化酶活性与其分子结构之间的相关定量构效关系模型。结果所建立模型具有较高的相关系数灵敏及LOO(leave-one-out)检验相关系数。结论模型具有良好估计能力与稳定性,可用于高效黄嘌呤氧化酶拟制剂的设计和开发。
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| 关 键 词： | 黄酮类化合物 黄嘌呤氧化酶 分子电性距离矢量 定量活性构效关系 |
Quantitative Relationship between Xanthine-oxidase Inhibition Activity and the Molecular Structure of Flavonoids |
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| CHEN Yan,DU Xi-hua. Quantitative Relationship between Xanthine-oxidase Inhibition Activity and the Molecular Structure of Flavonoids[J]. Lishizhen Medicine and Materia Medica Research, 2011, 22(5): 1095-1097. DOI: 10.3969/j.issn.1008-0805.2011.05.025 |
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| Authors: | CHEN Yan DU Xi-hua |
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| Affiliation: | CHEN Yan,DU Xi-hua (School of Chemistry and Chemical Engineering,Xuzhou Institute of Technology College,Xuzhou,221008,China) |
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| Abstract: | Objective To predict xanthine-oxidase inhibition activity of flavonoids.Methods On the basis of 13 atoms classified molecular electronegativity distance vector(MEDV-13),the molecular structure of 22 flavonoids were characterized,and the quantitative structure-activity relationship(QSAR) model was constructed by leaps-and-bounds and multiple linear regression(MLR).Results The model had higher correlation coefficient and the cross-validation correlation coefficient.Conclusion The model has good estimative sta... |
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| Keywords: | Flavonoid Xanthine-oxidase Molecular electronegativity distance vector Quantitative structure-activity relationship(QSAR) |
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