改进的分子电性距离矢量用于黄酮类化合物抗氧化活性研究

Study on xanthine-oxidase inhibition activity of flavonoids using improved molecular electronegativity-distance vector

利用改进的分子电性距离矢量(3D-MEDV)对22个黄酮类化合物进行结构表征,通过多元线性回归的方法建立了6变量定量结构-活性关系模型,复相关系数R为0.936,标准误差SD为13.317.再用留一法(Leave-one-out,LOO)交叉检验对模型进行了评价,得到的复相关系数R_(CV)为0.829,标准误差SD_(CV)为21.191.将所建模型与文献进行了比较,结果表明3D-MEDV能较好地表征黄酮类化合物的分子结构,本文所得结果优于文献.

The improved molecular structural characterization （MSC） method called three dimensional molecular electronegativity-distance vector （3D-MEDV） was used to describe the structures of 22 flavonoids. Through the method of multiple linear regression （MLR）, a model was obtained. The correlation coefficient （R） of the model was 0. 936 and the standard deviation （SD） of the model was 13. 317. To test its stability, the model was evaluated by performing the cross validation with the leave-one-out （LOO） procedure, and the satisfactory results with correlation coefficient （Rcv） of 0. 829 and the standard deviation （SDcv） of 21. 191 could be obtained. The model was compared with the literature, the results show that 3D-MEDV could preferably charac- terize the molecular structure of flavonoids, and the results of this paper were much bet- ter than that of reported one.