Probing the binding mechanism of tea polyphenols from different processing methods to anti-obesity and TMAO production-related enzymes through in silico molecular docking

通过计算机分子对接探究不同加工方式的茶多酚与减肥及三甲胺氧化物生成相关酶的结合机制

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作者:Zhuo Wang, Bin Chen, Xinyi Zhao, Shanshan Li, Zhengfeng Fang, Yuntao Liu, Zhen Zeng, Cheng Li, Hong Chen

Abstract

Tea polyphenols possess anti-obesity properties and reduce TMAO levels. However, the variability of tea polyphenols under different processing methods and their preventive efficacy requires further exploration. This study systematically evaluated the antioxidant, hypoglycemic, and hypolipotropic enzyme capacities of GT, YT and DT through UPLC-ESI-MS/MS analysis of catechin profiles. OPLS, correlation analysis, and molecular docking were employed to investigate the compounds and inhibitory mechanisms targeting hypoglycemic, hypolipidemic, and TMAO-producing enzymes. GT exhibited significantly lower IC50 values for biological activity and higher catechins contents compared to YT and DT (p < 0.05). Strong positive correlations were observed between EGCG, CG, and ECG and biological activities (r ≥ 7.4, p < 0.001). Molecular docking results highlighted the establishment of stable hydrogen bonds and hydrophobic interactions between EGCG, CG, ECG, and the receptor. These findings contribute novel insights into the mechanisms by which tea polyphenols prevent obesity and inhibit TMAO production.

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