泽泻中一种天然的人羧酸酯酶 2 抑制剂：动力学、圆二色光谱分析及对接模拟。
A natural inhibitor from Alisma orientale against human carboxylesterase 2: Kinetics, circular dichroism spectroscopic analysis, and docking simulation.
机构信息
College of Pharmacy, College (Institute) of Integrative Medicine, The National & Local Joint Engineering Research Center for Drug Development of Neurodegenerative Disease, The Second Affiliated Hospital of Dalian Medical University, Dalian Medical University, Dalian, China; Department of Pharmacy, Shanghai East Hospital, Tongji University, Shanghai, China.
College of Pharmacy, College (Institute) of Integrative Medicine, The National & Local Joint Engineering Research Center for Drug Development of Neurodegenerative Disease, The Second Affiliated Hospital of Dalian Medical University, Dalian Medical University, Dalian, China.
出版信息
Int J Biol Macromol. 2019 Jul 15;133:184-189. doi: 10.1016/j.ijbiomac.2019.04.099. Epub 2019 Apr 13.
As a part of our searching for natural human carboxylesterase 2 (human CES 2) inhibitors from traditional Chinese medicine, we found that the extract of Alisma orientale significantly inhibited human CES 2 in vitro. The investigation on A. orientale led to the isolation of a new protostane-type triterpenoid alismanin I (1). Its structure was determined according to HRESIMS, 1D and 2D NMR spectra. Alismanin I (1) displayed significantly inhibitory activity against human CES 2 with IC value of 1.31 ± 0.09 μM assayed by human CES 2-mediated DDAB hydrolysis. According to its inhibition kinetic result, compound 1 was a noncompetitive type inhibitor, and its Ki was 3.65 μM. Its inhibitory effect was confirmed in living cell level through a visual manner. The potential interaction mechanism of compound 1 with human CES 2 was also analyzed by circular dichroism (CD) spectrum and molecular docking.
作为从中药中寻找天然人羧酸酯酶 2（人 CES 2）抑制剂的研究的一部分，我们发现东方泽泻提取物在体外显著抑制人 CES 2。对东方泽泻的研究导致了一种新的原甾烷型三萜醇alismanin I（1）的分离。根据高分辨质谱、1D 和 2D NMR 光谱确定了其结构。Alismanin I（1）对人 CES 2 具有显著的抑制活性，其通过人 CES 2 介导的 DDAB 水解测定的 IC 值为 1.31 ± 0.09 μM。根据其抑制动力学结果，化合物 1 是一种非竞争性抑制剂，其 Ki 为 3.65 μM。通过直观的方式在活细胞水平上证实了其抑制作用。通过圆二色性（CD）光谱和分子对接分析了化合物 1 与人 CES 2 的潜在相互作用机制。
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