IN SILICO EXPLORATION OF ACETYLCHOLINESTERASE MODULATORY EFFECTS OF LIGNANS: A HYPOTHETICAL VIEW

Abstract

Acetylcholinesterase inhibition is desirable for the therapeutic management of certain disorders. In silico docking simulations were performed to predict the ability of several dietary lignans to interact with acetylcholinesterase (AChE), an enzyme involved in the regulation of neurotransmission. AutodockVina was used to simulate docking of various lignans such as arctigenin, hydroxymatairesinol, pinoresinol, secoisolariciresinol and sesamin employing chain A of human recombinant acetylcholinesterase (PDB: 4ey7). Conditions used for docking simulations were validated by evaluation of agreement between the predicted binding pose of the cognate ligand, donepezil, and its binding pose in the crystal data. Simulations and analysis of binding pocket revealed that selected lignans are likely to interact with the donepezil-site on AChE, and hence we opine that it is worth exploring AChE inhibitory potential of dietary lignans using biological models.