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首页> 外文期刊>New biotechnology >Molecular interactions of cholinesterases inhibitors using in silico methods: current status and future prospects
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Molecular interactions of cholinesterases inhibitors using in silico methods: current status and future prospects

机译：使用计算机方法的胆碱酯酶抑制剂的分子相互作用：现状和未来前景

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摘要

Alzheimer’s disease (AD) is a neurodegenerative disorder characterized by a low amount of acetylcholine (ACh) in hippocampus and cortex. Acetylcholinesterase (AChE) is one of the most important enzymes in many living organisms including human being and other vertebrates, insects like mosquitoes, among others. Several reports have been published where it has been clearly shown that the genesis of amyloid protein plaques associated with AD is connected to modifications of both AChE and butyrylcholinesterase (BChE), since the plaque is significantly decreased in AD patients using cholinesterase inhibitors (ChEIs). This review gives some examples of these inhibitors discovered during past couple of years that have shown very prominent interactions at the active site triad of the proteins as well as different other parts of the active site like, peripheral anionic site (PAS), oxyanionic hole, anionic subsite or acyl binding pocket (ABP). Most of the inhibition and their interactions have been visualized by X-ray crystallography, but some of the other inhibitors have been studied either by molecular docking or molecular dynamic (MD) simulations or by both the in silico methods. Some of these prominent studies have been crucially observed and reported here.
机译：阿尔茨海默氏病（AD）是一种神经退行性疾病，其特征在于海马和皮质中的乙酰胆碱（ACh）含量低。乙酰胆碱酯酶（AChE）是许多活生物体中最重要的酶之一，包括人类和其他脊椎动物，蚊子等昆虫。已经发表了几篇报道，其中清楚地表明与AD相关的淀粉样蛋白斑块的形成与AChE和丁酰胆碱酯酶（BChE）的修饰有关，因为使用胆碱酯酶抑制剂（ChEIs）的AD患者斑块明显减少。这篇综述提供了在过去几年中发现的这些抑制剂的一些实例，这些抑制剂在蛋白质的活性位点三联体以及活性位点的其他不同部分（如外围阴离子位点（PAS），氧阴离子孔，阴离子亚位或酰基结合口袋（ABP）。大多数抑制作用及其相互作用已通过X射线晶体学进行了可视化，但一些其他抑制剂已通过分子对接或分子动力学（MD）模拟或两种计算机方法进行了研究。这些重要的研究中的一些已被严格观察并在此处报告。

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