Exploring Molecular Structural Requirement of Acetylcholinesterase Inhibitors Using Molecular Docking Study

Abstract

To explore the molecular structure requirement of acetyl-cholinesterase inhibitors, we used some flavonoid derivatives and calculated its binding interaction with acetylcholinesterase enzyme using 1EVE PDB. Flavonoids are one of the largest class and plant secondary metabolites known to have variety of biological activity for human wellbeing. Also reported its acetylcholinesterase inhibitory potency by various researchers. To know the properties and selection of flavonoids, we were used databases through Google Scholar, Elsevier, American Chemical Society, and PubMed. The in-silico inhibitory profile of selected flavonoids against AChE enzyme compared with well-known AChEI i.e. Donepezil. The molecular docking study suggested that flavonoids making interaction with CAS and PAS sites of AChE. In case of ADME profile compounds named Tangeretin and Daidzein showed a promising result.

Keywords: Flavonoids, AChEIs, Anti-Alzheimer agents, Molecular docking, ADME