基于量子化学分析的类黄酮抗氧化功能区划分(英文)

Division of Antioxidant Functional Regions of Flavonoids Based on Quantum Chemistry Analysis

本研究采用量子化学方法对常见类黄酮的最高占有轨道组成、最活泼羟基位置与其抗氧化活性的关系进行研究。结果表明:类黄酮的分子结构可分为3个功能域:抗氧化能力决定域(B环)、抗氧化能力加强域(C环)、溶解性及亲和力调节域(A环)。该功能域划分表明,可通过在类黄酮分子的A环上引入亲油或亲水性的基团来提高其在水相或油相中的溶解性,充分发挥其抗氧化作用。

This study focused on the position of the most active hydroxyl group,the composition of highest occupied molecular orbital（HOMO） and their relationships with the antioxidant activity of flavonoids by quantum chemistry analysis.The results showed that B ring and the hydroxyl groups on B ring made a great contribution to the antioxidant activity of flavonoids.It was concluded that molecular structure of flavonoids could be divided into three functional regions：the crucial region of antioxidant activity（B ring）,the accessorial region of antioxidant activity（C ring） and the adjustable region of solubility and affinity（A ring）.The division of the antioxidant functional regions suggested that the solubility of flavonoids in either water-or oil-phase could be improved by introducing hydrophilic and hydrophobic groups to A ring,which could make flavonoids fully play their antioxidant activity.