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中文摘要：
目的建立多酚类化合物抗氧化活性和原子类型电性拓扑指数的定量构效关系模型,探讨影响其结构的因素。方法采用拓扑指数法计算多酚类分子的结构参数,运用最佳变量子集回归法初步建立它们4种抗氧化活性的QSAR模型。结果所建4个QSAR模型均通过Fischer和VIF检验,具有良好的稳健性。结论分子内=O、=C〈、—CH3、—COO—等基团对多酚类化合物的抗氧化活性具有很大影响。
英文摘要：
Objective To study the quantitative structure-activity relationship（QSAR） between the antioxidant activities and the electrotopological state indices for atom type（En） of 33 polyphenol compounds,and analyze the dominant influence factors of antioxidant activities.Method The electrotopological state indices for atom type（En） of 33 polyphenol compounds were calculated by topological method,and then the QSAR models were established with Leaps-and-Bounds regression of multivariate statistical regression.Results The QSAR models between 4 antioxidant activities and 5-variable of polyphenol compounds was set up,and using Fischer and VIF methods,the models possessed better robustness.Conclusion Form the models mentioned above,it is known that the main factors to influence the antioxidant activities can be the molecular structure fragments： =O,=C〈,—CH3,-COO-and so on.
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