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首页> 外文期刊>RSC Advances >Inhibition of human thrombin by the constituents of licorice: inhibition kinetics and mechanistic insights through in vitro and in silico studies
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Inhibition of human thrombin by the constituents of licorice: inhibition kinetics and mechanistic insights through in vitro and in silico studies

机译：通过甘草的成分抑制人血栓：通过体外和硅研究中的抑制动力学和机械洞察

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Thrombin inhibition therapy is a practical strategy to reduce thrombotic and cardiovascular risks via blocking the formation of blood clots. This study aimed to identify naturally occurring thrombin inhibitors from licorice (one of the most popular edible herbs), as well as to investigate their inhibitory mechanisms. Among all tested licorice constituents, licochalcone A was found as the most efficacious agent against human thrombin (IC _(50) = 7.96 μM). Inhibition kinetic analyses demonstrated that licochalcone A was a mixed inhibitor against thrombin-mediated Z -Gly-Gly-Arg-AMC acetate hydrolysis, with a K _(i) value of 12.23 μM. Furthermore, mass spectrometry-based chemoproteomic assays and molecular docking simulations revealed that licochalcone A could bind to human thrombin at both exosite I and the catalytic site. In summary, our findings demonstrated that the chalcones isolated from licorice were a new class of direct thrombin inhibitors, also suggesting that licochalcone A was a promising lead compound for developing novel anti-thrombotic agents.
机译：凝血酶抑制疗法是通过阻断血栓形成减少血栓形成和心血管风险的实际策略。本研究旨在鉴定来自甘草的天然存在的凝血酶抑制剂（最受欢迎的食用草中的一种），以及研究其抑制机制。在所有测试的甘草成分中，Licochalcone A被发现为抗人凝血酶最有效的药剂（IC _（50）=7.96μm）。抑制动力学分析证明Licochalcone A是抗凝血酶介导的Z-Gly-Gly-Arg-AMC水解的混合抑制剂，K _（I）值为12.23μm。此外，基于质谱的化学蛋白质法测定和分子对接模拟显示Licochalcone A可以在外部I和催化位点上与人凝血酶结合。总之，我们的研究结果表明，从甘草中分离的Chalcones是一类新的直接凝血酶抑制剂，也表明Licochalcone A是用于开发新型抗血栓形成剂的有前途的铅化合物。

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