Molecular Docking Study to Identify Potent Inhibitors of Alpha-synuclein Aggregation of Parkinson’s Disease

Abstract

Introduction: Parkinson’s disease (PD) is the widespread neurodegenerative disorder ranked second in this categories and PD is also the most common movement disorder. PD disorder affects more than 0.1% of the total population older than 40 years of age. Contemporary, therapies of PD are restricted to only symptomatic relief without dealing with the basic disease etiology such as aggregation of αSyn, thus the progression of the disease continues with the current therapies. The major objective of this study was to find out putative inhibitors of human alfa-synuclein to search possible therapeutics of Parkinson’s disease. Material and Methods: Our study included Molecular docking study of 3D-Structure of alfasynuclein of human retrieved from PDB with their chemical ligands. The proteinligands docking were performed using AutoDock4.2.5.1. Further, Molecular Dynamic Simulation for protein-ligand complex of best dock complex was carried out using Gromacs16.10. Result: Total nineteen molecules was selected for docking study out of which Amento flavones molecule shows best binding. The molecular docking simulation results indicate that the protein complexes were stable throughout MD simulations and thus proteins possess the ability to stability. Conclusion: This study provides an insight of in-silico drug designing approach towards alfasynuclein modulators as a promising therapeutics of Parkinson’s’s disease.