Abbasi_2025_Chem.Biodivers__e202500775

A series of novel 5-aryl-1,3,4-oxadiazole derivatives 4(a-p) have been designed and synthesized as inhibitors of acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE). The chemical structures of all newly synthesized compounds were fully characterized using spectroscopic methods and elemental analyses. The in vitro studies showed that among the synthesized compounds, compound 4h was proved to have potent inhibitory activity against butyrylcholinesterase (39.63 microM). Additionally, to get more insights into the interaction of AChE and BuChE with synthesized compounds, molecular docking, and MM-GBSA studies were carried out. The stability of the best-obtained compound (4h) was investigated using molecular dynamic simulation.