化学
芹菜素
抗氧化剂
类黄酮
环糊精
氢键
溶解度
生物利用度
水溶液
羟基自由基
有机化学
计算化学
分子
生物信息学
生物
作者
Xiaoping Zheng,Yapeng Du,Yifeng Chai,Yujun Zheng
出处
期刊:Antioxidants
[MDPI AG]
日期:2023-11-20
卷期号:12 (11): 2018-2018
被引量:2
标识
DOI:10.3390/antiox12112018
摘要
Natural flavonoids are renowned for their exceptional antioxidant properties, but their limited water solubility hampers their bioavailability. One approach to enhancing their water solubility and antioxidant activity involves the use of cyclodextrin (CD) inclusion. This study investigated the impact of CD inclusion on the three primary radical scavenging mechanisms associated with flavonoid antioxidant activity, utilizing apigenin as a representative flavonoid and employing density functional theory (DFT) calculations. Initially, the optimized geometries of CD−apigenin inclusion complexes were analyzed, revealing the formation of hydrogen bonds between CD and apigenin. In less polar environments, the inclusion complex strengthened the bond dissociation enthalpies of hydroxyl groups, thereby reducing antioxidant activity. Conversely, in polar environments, the inclusion complex had the opposite effect by lowering proton affinity. These findings align with experimental results demonstrating that CD inclusion complexation enhances flavonoid antioxidant activity in aqueous ethanol solutions.
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