Abstract

A relationship between the antiradical activity of flavonoids and the molecular descriptors related to the mechanism of their antiradical action was determined by single-variable linear regression analysis in the form of a semiempirical single-variable linear equation. The predictive ability of the derived model was evaluated using a test sample; the average error of approximation was no more than 8.5%. The obtained descriptor–activity relationship underlies the prediction of the antiradical properties of flavonoids and their similar structures in aqueous solutions with a physiological pH value of the medium.

中文翻译：

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黄酮类化合物的抗自由基活性与电离势关系的预测模型

摘要

通过半变量单变量线性方程式的单变量线性回归分析，确定了类黄酮的抗自由基活性与与其抗自由基作用机理相关的分子描述符之间的关系。使用测试样本评估了衍生模型的预测能力；近似平均误差不超过8.5％。获得的描述符-活性关系是对具有生理pH值的水溶液中类黄酮及其类似结构的抗自由基性能的预测的基础。