密度泛函理论在多酚抗氧化机制中的应用

Application of Density Functional Theory in Antioxidant Mechanism of Polyphenols

天然多酚类化合物因富含酚羟基而具有优良自由基清除活性,其抗氧化活性的评价和作用机制解析备受人们关注。基于实验的体内外抗氧化活性评价法不能很好的探究酚羟基在不同环境、不同基团修饰、不同活性氧粒子情况下的抗氧化机制。多酚化合物分子结构与抗氧化效果间的关系依然困扰着人们,限制着对多酚的理性设计和深度利用。量子化学中的密度泛函理论是一种处理多电子体系的理论方法,广泛用于化学反应过程的模拟计算,在合适的理论水平下拟合实验结果良好,目前已成为研究天然产物反应活性的有力工具。通过总结密度泛函理论近年来其在多酚化合物抗氧化研究中的应用,为更好理解和应用多酚类化合物提供一定参考。

Natural polyphenolic compounds have excellent free radical scavenging activity due to their rich phenolic hydroxyl groups. The evaluation of antioxidant activity and related mechanism have attracted much attention. Evaluation of antioxidant activity based on the experiment in vitro and in vivo may not effectively explore and investigate the antioxidant changes of phenolic hydroxyl groups in different environments, different group modifications and different reactive oxygen species. The relationship between the molecular structure of polyphenolic compounds and the antioxidant effect is still not well understood, limiting the rational design and deep utilization of polyphenols. Density functional theory in quantum chemistry is a theoretical method for processing multi-electron systems, and widely used in the simulation of chemical reaction processes. It is a powerful tool for studying the reactivity of natural products because better fitting results at a suitable level. By summarizing its application in the anti-oxidation research of polyphenol compounds in recent years, it could provide a reference for better utilization of polyphenolic compounds.