Molecular Docking Study of Cassia tora, Brassica campestris and Calotropis procera as Acetylcholinesterase Inhibitor

Abstract:

Acetylcholinesterase inhibitor is the only standard and FDA approved drug therapy for Alzheimer’s disease and its associated disorders. Numerous plants and their phytoconstituent are being reported to inhibit acetylcholinesterase. To get insight of the intermolecular interactions, the molecular docking studies are performed at active site of acetylcholinesterase enzyme. In this study, an attempt is made for identification of potential ligands from selected 30 compounds which are reported to be present in Cassia tora, Brassica campestris and Calotropis procera, targeted against acetylcholinesterase using molecular modelling and docking studies. The relative binding affinity of the compounds towards AChE was selected on the basis of docking score, GLIDE score and interaction patterns. Several compounds showed strong hydrogen bonding to several important amino acid residues and their hydrophobic interactions could also explain their potency to inhibit acetylcholinesterase. These compounds belong to different classes like flavonoids, vitamin, cardenolides and etc. Some of these compounds have been reported for their beneficial effect on dementia related disorders, while remaining are suggested to be potential acetylcholinesterase inhibitors. Hence, this study provides evidence for consideration of valuable ligand molecule as potential acetylcholinesterase inhibitor and further in vitro and in vivo investigations may prove its therapeutic potential.

Key words: Alzheimer’s disease, Molecular Docking, Phytoconstituent, Virtual screening. Cognition enhancer.