多酚量子化学精度计算及抗氧化构效模型建立

在量子化学DFT/B3LYP 理论基础上，选择6-31G* 基组对36 种多酚类化合物进行分子结构优化和化学精度计算，并通过多元线性回归法建立多酚化合物量子化学参数与抗氧化活性的构效方程。计算表明，总的电子焓(H)、熵(S)、最高占有轨道(EHOMO)、最低空轨道(ELUMO)和能量间隙(△E)对多酚抗氧化能力影响最大。

Quantum Chemical Calculation and Antioxidant QSAR Modeling of Polyphenols

Quantum chemical calculation at the DFT/B3LYP theory level, with the 6-31G* basis set, was employed to analyze a set of molecular properties of 36 polyphenol compounds whose antioxidant activities have been measured by Soobrattee et al (Soobrattee M A , et al. Mutation Research, 2005, 579: 200－213) using 4 different assay methods. The correlations between the antioxidant activities measured using 4 different assay methods and 15 quantum chemical parameters calculated were analyzed, and four mathematical models describing the quantitative structure-activity relationship (QSARs) between them were set up using multiple linear regression method, which can provide theory basis for further study on antioxidant mechanism of polyphenol compounds and development of new polyphenol compounds with higher biological activity.