关键词： FDA acetylcholinesterase butyrylcholinesterase cholinesterase metabolites molecular docking molecular dynamics statistical analyses virtual screening visualization

Mesh ： Acetylcholinesterase / metabolism chemistry Molecular Docking Simulation Butyrylcholinesterase / metabolism chemistry Cholinesterase Inhibitors / chemistry pharmacology Humans Catalytic Domain Alzheimer Disease / metabolism drug therapy United States Food and Drug Administration United States

来  源：   DOI：10.3390/molecules29102333   PDF(Pubmed)

Abstract：
The search for selective anticholinergic agents stems from varying cholinesterase levels as Alzheimer\'s Disease progresses from the mid to late stage. In this computational study, we probed the selectivity of FDA-approved and metabolite compounds against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) with molecular-docking-based virtual screening. The results were evaluated using locally developed codes for the statistical methods. The docking-predicted selectivity for AChE and BChE was predominantly the consequence of differences in the volume of the active site and the narrower entrance to the bottom of the active site gorge of AChE.
摘要：
随着阿尔茨海默病从中期到晚期的发展，对选择性抗胆碱能药的寻找源于不同的胆碱酯酶水平。在这项计算研究中，我们通过基于分子对接的虚拟筛选,研究了FDA批准的化合物和代谢物对乙酰胆碱酯酶(AChE)和丁酰胆碱酯酶(BChE)的选择性.使用本地开发的统计方法代码评估结果。AChE和BChE的对接预测选择性主要是活性位点体积差异和AChE活性位点峡谷底部入口较窄的结果。
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