Methods: Building and optimizing the structures of eleven β-lactam derivatives and Donepezil, which is the comparative inhibitor, using HyperChem 8.0.10 software; Modeling interactions with acetylcholinesterase and examining the relationship between docking energy and the experiment enzyme inhibitory concentration IC50, using Autodock - Autodock vina and Statgraphics Centurion XVI softwares; Evaluating of structural factors of affecting efficiency of enzyme inhibition.