Ligand-based Virtual Screening. Identification of Potential Acetylcholinesterase Inhibitors.

The primary purpose of this paper was to find new possible acetylcholinesterase inhibitors by utilizing molecular docking to assess the binding affinity of 30 distinct ligands to the AChE protein with the PDB ID: 6f25. The ligands were identified using SwissSimilarty and starting from the chemical structure of donepezil. The Discovery Studio package was used to evaluate ligand-protein interactions, while AutoDock Vina was employed for molecular docking. The reference ligand had an affinity of -7.8 Kcal/mol for the protein. Out of the 30 ligands, ZINC000032101422 had the highest affinity towards the protein (-10.4 Kcal/mol), followed by ZINC000049037726 with an affinity of -10.1 Kcal/mol and ZINC000034964947 with an affinity of -9.9. These findings suggest that these chemicals have the potential to be effective acetylcholinesterase inhibitors. In-silico studies provide a foundation for identifying potential compounds, but it is essential to validate these findings through further studies. [ABSTRACT FROM AUTHOR]