多酚类化合物抗氧化活性的电性距离矢量模型  

Electronegativity Distance Vector Model for Antioxidant Activity of Polyphenols

作　　者：朱利兰[1] 

机构地区：[1]徐州工程学院体育学院,江苏徐州221008

出　　处：《食品科学》2010年第13期78-81,共4页Food Science

基　　金：江苏省高校自然科学基金项目(05KJD150221)

摘　　要：以电性距离矢量(Mf)表征33种多酚类化合物的分子结构。利用最佳变量子集回归方法建立多酚类化合物的4种抗氧化活性与Mf的五元数学方程,均通过Fischer检验。结果表明,分子内仲碳、叔碳、羟基、醚氧键等基团对多酚类化合物的抗氧化活性具有很大影响。The molecular electronegativity-distance vector （Mf） was used to describe the molecular structures of 33 kinds of polyphenols in this study. The quantitative structure-activity relationships （QSAR） between 4 antioxidant effects, i.e., trolox equivalent antioxidant capacity, ferric reducing/antioxidant power （FRAP）, HOCl scavenging capacity and hydroxyl free radical scavenging capacity and 5 Mf variables for polyphenols were established using a leaps-bounds regression （LBR）. Fischer tests demonstrated that all of the established models exhibited better robustness. Therefore, the dominant factors affecting the above antioxidant effects of polyphenols are molecular structure, secondary carbon atom, tertiary carbon atom, hydroxyl group and ether oxygen bond.

关 键 词：多酚类化合物 电性距离矢量 抗氧化活性 定量构效关系 

分 类 号：TQ243.12[化学工程—有机化工] O6-051[理学—化学]