ABSTRACT:
The aim of the research is to identify possible flavonoid for the effective docking into a-Synuclein in Parkinson’s disease (PD) computationally. Flavonoids are evolving as the potential cure for the PD. a-Synuclein is one of the potential drug target involving in the death of dopaminergic neurons of Substantia Nigra Pars Compacta (SNPC) of basal ganglia in PD. In our study, molecular docking analysis were carried out on flavonoids like quercetin, epigallocatechin gallate (EGCG) and acacetin to investigate their inhibitory role and binding capability with a-Synuclein. Molecular docking experiments were performed using AutodockVina program. The Protein-Ligand interaction analysis result showed that the favorable interaction with only on quercetin and not with others. This was comparatively a strong ligand to show significant interactions with a-Synuclein with lowest binding energy. The cluster analysis of the docked conformations out of 100 runs, quercetin shows comparable higher numbers (31 conformations) with a-Synuclein. Molecular interaction of quercetin and its analogs with the potential drug target of Parkinson’s disease provides a wide scope for drug designing to combat Parkinson’s disease.