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

ABSTRACT

Introduction: Parkinson’s disease (PD) is the widespreadneurodegenerative disorder ranked second in this categoriesand PD is also the most common movement disorder. PDdisorder affects more than 0.1% of the total population olderthan 40 years of age. Contemporary, therapies of PD arerestricted to only symptomatic relief without dealing withthe basic disease etiology such as aggregation of αSyn, thusthe progression of the disease continues with the currenttherapies. The major objective of this study was to find outputative inhibitors of human alfa-synuclein to search possibletherapeutics of Parkinson’s disease.Material and Methods: Our study included Moleculardocking study of 3D-Structure of alfa- synuclein of humanretrieved from PDB with their chemical ligands. The proteinligands docking were performed using AutoDock4.2.5.1.Further, Molecular Dynamic Simulation for protein-ligandcomplex of best dock complex was carried out usingGromacs16.10.Result: Total nineteen molecules was selected for dockingstudy out of which Amento flavones molecule shows bestbinding. The molecular docking simulation results indicatethat the protein complexes were stable throughout MDsimulations and thus proteins possess the ability to stability.Conclusion: This study provides an insight of in-silico drugdesigning approach towards alfa- synuclein modulators as apromising therapeutics of Parkinson’s’s disease.