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A Natural Inhibitor From Alisma Orientale Against Human Carboxylesterase 2: Kinetics, Circular Dichroism Spectroscopic Analysis, and Docking Simulation

A Natural Inhibitor From Alisma Orientale Against Human Carboxylesterase 2: Kinetics, Circular Dichroism Spectroscopic Analysis, and Docking Simulation

Jing Yi, Rong Bai, Yue An, Tian-Tian Liu, Jia-Hao Liang, Xiang-Ge Tian, Xiao-Kui Huo, Lei Feng, Jing Ning, Cheng-Peng Sun, Xiao-Chi Ma, Hou-Li Zhang

Int J Biol Macromol. 2019 Jul 15;133:184-189.

PMID: 30991064

Abstract:

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 IC50 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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
IAR42415173	Carboxylesterase 2 human			Price

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