黄酮类化合物抑制黄嘌呤氧化酶活性的定量构效关系

Quantitative Relationship between Xanthine-oxidase Inhibition Activity and the Molecular Structure of Flavonoids

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。

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 stability and predictive ability,and can be used for designing and developing efficient inhibitors of xanthine-oxidase.