In Silico Comparison of Synthetic and Natural Molecules Bindings with Acetylcholinesterase Enzyme using Molecular Docking

Abstract

Abstract. Inhibition of Acetylcholinesterase (AChE) is an important approach for Alzheimer's disease (AD) treatment. Different synthetic and natural inhibitors are used for Acetylcholinesterase inhibition. Synthetic inhibitors Polyphenols (Tacrine, Donepezil, Rivastigmine, Galantamine) and Natural molecules from Green tea which mainly contains catechins (Epicatechin, Epicatechin Gallate, Epigallocatechin, Epigallocatechin Gallate) are used to inhibit Acetylcholinesterase. In this work we use molecular docking methods to identify the ligand which has the best interaction energy with AChE among synthetic and natural products, and also descript binding affinity in purpose to design new inhibitor ligands. Obtained results from Docking and analyze of complexes parameters showed that the best affinity binding was observed for both (Galantamie and Epicatechin Gallete).This latter leads to same conclusion with experimentation inhibition study. We observed also that bulky group causes conformational rearrangement in the active pocket, which will probably give better interactions.