数字农科院2.0

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

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

作者机构：

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

期刊名称： Journal of Functional Foods

ISSN： 1756-4646

年卷期： 2024 年 122 卷

页码：

收录情况： SCIE（2024版）

摘要： Dietary flavonoids are regarded as potent inhibitors of gut bacterial β-glucuronidase (β-GUS), although the precise structure-activity relationship between dietary flavonoids and β-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 β-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.

分类号：

  • 相关文献

[1]Construction of a QSAR Model Based on Flavonoids and Screening of Natural Pancreatic Lipase Inhibitors. Yuan, Yutong,Pan, Fei,Zhu, Zehui,Yang, Zichen,Wang, Ou,Li, Qing,Zhao, Liang,Zhao, Lei. 2023

[2]Molecular docking simulation combining with multi-spectroscopy techniques clarify how small molecule ligands bind to biomacromolecule: Myosin and aldehydes as a case study. Huan Liu,Xiangru Wei,Ruotong Nie,Can Xiang,Teng Hui,Shaobo Li,Zhenyu Wang,Dequan Zhang. 2022

[3]Design, synthesis and fungicidal activity of 11-alkoxyimino-5,6-dihydro-dibenzo[b,e] azepine-6-one derivatives. Xu, Yan-jun,Huang, Jia-xing,Liang, Xiao-mei,Zhang, Jian-jun,Wang, Dao-quan,Yan, Xiao-jing,Yuan, Hui-zhu.

[4]Structures and Mechanism of Action for Complex III Inhibiting-Fungicides. Hou Yuxia,Qin Zhaohai,Yuan Huizhu. 2010

[5]Design of novel carbamate acetylcholinesterase inhibitors based on the multiple binding sites of acetylcholinesterase. Mei, Xiangdong,Yuan, Huizhu,Ning, Jun,Zhao, Qianfei.

[6]Design, synthesis and bioactivity of novel phthalimide derivatives as acetylcholinesterase inhibitors. Zhang, Tao,Zhang, Lanxiang,Mei, Xiangdong,Dong, Mengya,Zhang, Kaixin,Ning, Jun.

[7]Synthesis and insecticidal activities of novel oxime ether pyrethroids. Ou, XM,Huang, MZ,Wang, XG,Liu, XP,Wang, YJ,Chen, C,Yao, JR.

[8]Design, synthesis and fungicidal activity of novel 2-substituted aminocycloalkylsulfonamides. Wang, Minlong,Qin, Peiwen,Qi, Zhiqiu,Ji, Mingshan,Li, Xinghai,Liu, Xingyu,Babu, P. Vijaya,Cui, Zi-Ning,Yan, Xiaojing.

[9]Synthesis, Fungicidal Activity and Mode of Action of 4-Phenyl-6-trifluoromethyl-2-aminopyrimidines against Botrytis cinerea. Qi, Zhiqiu,Ji, Mingshan,Li, Xinghai,Cui, Zining,Yan, Xiaojing.

[10]Systematic activity-oriented separation and structure-activity relationship of tobacco cembranoids. Jiao Wang,Kuo Xu,Jianhui Zhang,Guangwei Ren,Xingyou Yang,Zhongfeng Zhang,Yayu Zhang,Yong Xiao,Yongmei Du. 2021

[11]Design, Synthesis And Fungicidal Activity O.f Novel 2-Substituted Aminocycloalkylsulfonamides. Liu, CX,Yan, XJ,Wang, ML,Qin, PW,Qi, ZQ,Ji, MS,Liu, XY,Babu, PV,Li, XH,Cui, ZN. 2017

[12]

Effect of Active Groups and Oxidative Dimerization on the Antimelanogenic Activity of Catechins and Their Dimeric Oxidation Products

. Wang, Wei,Chen, Lin,Wang, Weiwei,Zhang, Jianyong,Engelhardt, Ulrich H.,Jiang, Heyuan. 2022

[13]Systematic activity-oriented separation and structure-activity relationship of tobacco cembranoids. Jiao Wang,Kuo Xu,Jianhui Zhang,Guangwei Ren,Xingyou Yang,Zhongfeng Zhang,Yayu Zhang,Yong Xiao,Yongmei Du. 2021

[14]Synthesis and Biological Profiling of Novel Strigolactone Derivatives for Arabidopsis Growth and Development. Kang, Zhaoyong,Yan, Yujie,Lu, Ruirui,Dong, Xiaoqi,Xu, Jun,Zheng, Dong,Li, Suhua,Gao, Qingzhi,Liu, Shengnan. 2023

[15]Inhibition of Dipeptidyl Peptidase-4 by Flavonoids: Structure-Activity Relationship, Kinetics and Interaction Mechanism. Pan, Junkun,Zhang, Qiang,Zhang, Chunling,Yang, Wenbo,Liu, Hui,Lv, Zhenzhen,Liu, Jiechao,Jiao, Zhonggao. 2022

[16]Discovery of 3,4-dihydropyrimidine derivatives as novel Anti-PEDV agents targeting viral internalization through a unique calcium homeostasis disruption mechanism. Sai Lv,Rumeng Ma,Qun Tang,Xiaoyang Wang,Chunmei Wang,Keyu Zhang,Houkai Li,Wenchong Ye,Wen Zhou. 2025

[17]Structure-based virtual screening of novel chitin synthase inhibitors for the control of Phytophthora sojae. Liu, Yuansheng,Liu, Jinfeng,Xia, Yeqiang,Chen, Wei,Li, Yingchen,He, Xiao,Yang, Qing. 2024

[18]Mild ultrasound-assisted alkali de-esterification modified pectins: Characterization and structure–activity relationships in immunomodulatory effects. Huan Guo,Dong Li,Baohe Miao,Kanglin Feng,Guijing Chen,Renyou Gan,Zhiliang Kang,Hong Gao. 2025

[19]Structure-activity relationship of ginsenoside derivatives with different glycosides and double bond position on anti-aging bioactivities. Zhang, Juntao,Wang, Weimin,Fan, Daidi,Deng, Jianjun,Yang, Haixia. 2025

[20]Structural basis for the anti-aging effects of hydroxyproline-BCAA dipeptides: An integrated computational and experimental approach. Liu, Linggao,Wu, Ruiyun,Gao, Ziwu,Wang, Haijie,Xu, Anqi,Hou, Xinning,Zhang, Dequan,Wang, Zhenyu. 2025

作者其他论文 更多>>