Acetylcholinesterase inhibitors are the most promising therapeutics for Alzheimer’s disease treatment as these prevent the loss of acetylcholine and slows the progression of the disease. The drugs approved for the management of Alzheimer’s disease by the FDA are acetylcholinesterase inhibitors but are associated with side effects. Consistent and stringent efforts by the researchers with the help of computational methods opened new ways of developing novel molecules with good acetylcholinesterase inhibitory activity. In this manuscript, we reviewed the studies that identified the essential structural features of acetylcholinesterase inhibitors at the molecular level as well as the techniques like molecular docking, molecular dynamics, quantitative structure-activity relationship, virtual screening, and pharmacophore modelling that were used in designing these inhibitors.

乙酰胆碱酯酶抑制剂是阿尔茨海默氏病治疗的最有希望的疗法，因为它们可防止乙酰胆碱的丢失并减慢疾病的进程。FDA批准用于治疗阿尔茨海默氏病的药物是乙酰胆碱酯酶抑制剂，但具有副作用。研究人员在计算方法的帮助下的一致而严格的努力为开发具有良好乙酰胆碱酯酶抑制活性的新型分子开辟了新途径。在本手稿中，我们回顾了在分子水平上确定乙酰胆碱酯酶抑制剂基本结构特征的研究，以及诸如分子对接，分子动力学，定量构效关系，虚拟筛选，