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首页> 外文期刊>Bioorganic and medicinal chemistry >Functionalized imidazolium and benzimidazolium salts as paraoxonase 1 inhibitors: Synthesis, characterization and molecular docking studies
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Functionalized imidazolium and benzimidazolium salts as paraoxonase 1 inhibitors: Synthesis, characterization and molecular docking studies

机译：功能化的咪唑鎓盐和苯并咪唑鎓盐作为对氧磷酶1抑制剂：合成，表征和分子对接研究

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摘要

Paraoxonase (PON) is a key enzyme in metabolism of living organisms and decreased activity of PON1 was acknowledged as a risk for atherosclerosis and organophosphate toxicity. The present study describes the synthesis, characterization, PON1 inhibitory properties and molecular docking studies of functionalized imidazolium and benzimidazolium salts (1a-5g). The structures of all compounds were elucidated by IR, NMR, elemental analysis and structures of compounds 2b and 2c were characterized by single-crystal X-ray diffraction. Compound 1c, a coumarin substituted imidazolium salt showed the best inhibitory effect on the activity of PON1 with good IC50 value (6.37 mu M). Kinetic investigation was evaluated for this compound and results showed that this compound is competitive inhibitor of PON1 with K-1, value of 2.39 mu M. Molecular docking studies were also performed for most active compound 1c and one of least active compound 2c in order to determine the probable binding model into active site of PON1 and validation of the experimental results. (C) 2016 Elsevier Ltd. All rights reserved.
机译：对氧磷酶（PON）是活生物体代谢中的关键酶，PON1活性下降被认为是动脉粥样硬化和有机磷酸酯毒性的风险。本研究描述了功能化的咪唑鎓盐和苯并咪唑鎓盐（1a-5g）的合成，表征，PON1抑制特性和分子对接研究。通过IR，NMR，元素分析来阐明所有化合物的结构，并通过单晶X射线衍射表征化合物2b和2c的结构。香豆素取代的咪唑鎓盐化合物1c对PON1的活性表现出最佳的抑制作用，IC50值良好（6.37μM）。对该化合物的动力学研究进行了评估，结果表明该化合物是PON1的竞争性抑制剂，K-1值为2.39μM。还对大多数活性化合物1c和最小活性化合物2c进行了分子对接研究，确定可能的结合模型到PON1的活性位点并验证实验结果。 （C）2016 Elsevier Ltd.保留所有权利。

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