Molecular Modelling of Some Ligands Against Acetylcholinesterase to Treat Alzheimer’s Disease

: Many molecular modeling methods have been used for the discovery of new drugs and compounds. Human acetylcholinesterase (AchE), an important target for therapeutic drugs, is docked with AutoDock Vina software embedded in the UCSF Chimera, together with current drug ligands used in the treatment of Alzheimer’s disease and phytochemicals that slow the onset and progression of the disease. Considering protein ligand interactions, affinities and molecular properties, the variance map of the simulated quercetin-AchE complex yielded reasonable results with the molecular dynamics simulation program iMod server, and it can be said that this structure has the potential to act as an inhibitor.