Study of the interaction between Donepezil and Acetylcholinesterase using Molecular docking

Acetylcholinesterase (AChE) usually plays a significant role in metabolizing acetylcholine (ACh) neurotransmitter, hence terminating the action of Ach which has the effect of enhancing memory and promoting learning. In this research, the interaction of donepezil, as an important inhibitor, with acetylcholinesterase was investigated using molecular docking. The results of molecular docking analysis indicated that the interactions between donepezil and AChE are characterized by π-π stacking between the aromatic moieties of donepezil and the aromatic amino acids (TRP۸۶, TRP۲۸۶, TYR۳۴۱) of AChE, as well as pi-Alkyl interactions between the inhibitor and TYR۷۲, TRP۲۸۶, TYR۳۳۷, PHE۳۳۸, TYR۳۴۱of the enzyme. In addition to π-π stacking and pi-Alkyl interactions, hydrogen bonding interaction and Pi-sigma interaction between donepezil and AChE were observed.

Keywords:

Acetylcholinesterase , Donepezil , Molecular docking , Alzheimer’s disease