Insights into inhibitory mechanisms: Unraveling the structure-activity relationship of dietary flavonoids on gut bacterial β-glucuronidase

文献类型： 外文期刊

第一作者： Shen, Jialu

作者： Shen, Jialu;Zhang, Kai;Shen, Jialu;Zhao, Qingyu;Zhang, Junmin;Zhang, Huiyan

作者机构：

关键词： Dietary flavonoids; Gut bacteria (3-glucuronidase; Enzymatic inhibition kinetics; Molecular docking simulation; Structure-activity relationship

期刊名称：JOURNAL OF FUNCTIONAL FOODS （ 影响因子：4.0； 五年影响因子：4.9 ）

ISSN： 1756-4646

年卷期： 2024 年 122 卷

页码：

收录情况： SCI

摘要： Dietary flavonoids are regarded as potent inhibitors of gut bacterial (3-glucuronidase ((3-GUS), although the precise structure-activity relationship between dietary flavonoids and (3-GUS remains elusive. In this study, 24 dietary flavonoids of 6 common different structural types were selected as model molecules to investigate this relationship through enzymatic inhibition kinetics and molecular docking simulations. The findings revealed that delphinidin (1) and baohuoside I (16) exhibited robust inhibitory activities, while the formation of ionic bond and hydrogen bonds was found to play crucial roles in these interactions. Moreover, the core structure, position, and quantity of hydroxyl groups; type and number of glycosyls, and the presence of isopentenyl group all played pivotal roles in influencing inhibitory activities against (3-GUS derived from Escherichia coli. These results offer valuable insights into the relationship between flavonoid structure and enzyme inhibition, which could prove invaluable for the development of novel drugs and flavonoid dietary supplements.

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