Abstract：
Acetylcholinesterase (AChE) is a cholinergic enzyme that plays an essential role in the autonomic nervous system. This enzyme is often the target of many nerve agents. When this enzyme is inhibited, its function to hydrolyze acetylcholine is stopped, accumulating the acetylcholine in the tissue and causing prolonged stimulation. Some of the significant nerve agents include sarin (GB), soman (GD), tabun (GA), and venomous agent (VX). In order to determine which compound is the most stable and has the best affinity, the nerve agent venomous agent (VX), sarin (GB), soman (GD), and tabun (GA) are docked to the acetylcholinesterase (AChE) enzyme. After that, toxicity tests will be performed on 17 targets for the compound that was chosen. Autodock Vina 1.2.0 is the software used for the docking procedure. should use the Pymol program version 2.5.4 for analysis and the Ligplot software version 2.2 for visualization of the docking findings. The \'Tox Prediction\' algorithm from Insilico was used to determine the toxicity of various substances. Based on the results of molecular docking, the free binding energy of Donepezil, sarin (GB), soman (GD), tabun (GA), and venomous agent (VX) in kcal/mol are -12,3, -4.8, -6.0, -5,1, and -6.3 respectively. Finally, four ligands bind strongly to the receptor Donepezil at RMSD 0.327 Å, and the venomous agent (VX) compound binds the most strongly compared to the other test ligands. Furthermore, in the toxicity test of Compound VX, which exhibits neurotoxic activity, no toxic activity was observed on specific organs and targets.
摘要：
乙酰胆碱酯酶（AChE）是一种胆碱能酶，在自主神经系统中起重要作用。这种酶通常是许多神经毒剂的靶标。当这种酶被抑制时，它水解乙酰胆碱的功能停止了，在组织中积累乙酰胆碱并引起长时间的刺激。一些重要的神经毒剂包括沙林（GB），梭曼(GD)，塔本(GA)，和毒剂(VX)。为了确定哪种化合物最稳定，亲和力最好，神经毒剂(VX)，沙林(GB),梭曼(GD)，和tabun(GA)对接到乙酰胆碱酯酶(AChE)酶。之后,毒性测试将对所选择的化合物的17个目标进行。AutodockVina1.2.0是用于对接过程的软件。应使用Pymol程序版本2.5.4进行分析，并使用Liglot软件版本2.2进行对接结果的可视化。来自Insilico的“毒性预测”算法用于确定各种物质的毒性。根据分子对接的结果,多奈哌齐的自由结合能,沙林(GB),梭曼(GD)，塔本(GA)，和venomousagent(VX)以kcal/mol计分别为-12,3、-4.8、-6.0、-5,1和-6.3。最后,四个配体在RMSD0.327µ上与受体多奈哌齐强烈结合，与其它测试配体相比,毒性剂(VX)化合物结合最强烈。此外，在化合物VX的毒性试验中，表现出神经毒性活性，在特定器官和靶标上未观察到毒性活性.
