3‐arylcoumarins as the potential neuroprotective agents for the treatment of Alzheimer's disease by targeting monoamine oxidase: Molecular docking, 3D QSAR, and molecular dynamics simulations

Abstract MAO‐A and MAO‐B have gathered pharmacological importance in Alzheimer's and Parkinsons disease, owing to their function in the monoamine neurotransmitters metabolism. The development of potent inhibitors of MAO‐A and MAO‐B is the need of the hour. This research was aimed to determine the 3‐arylcoumarin scaffold's as enzyme inhibitor based on protein ligand interaction. The density functional theory data confirmed that the most of the compounds' derivatives were stable, validating the compounds' properties. Molecular docking revealed potential molecular interaction between selected compounds and targeted protein among which compound SC was found to be a potent inhibitor of MAO‐B. The results of the investigation were supported by MD simulations and ADMET characteristics, which demonstrated that the synthesized compounds have drug‐like qualities. Future research could be conducted to determine the significance of the SC derivatives in the field of medicine.