Influence of curcumin and rosmarinic acid on disrupting the general properties of Alpha-Synuclein oligomer: Molecular dynamics simulation.
J Mol Graph Model. 2021 Jun 11 ;107:107963. Epub 2021 Jun 11. PMID: 34147836
Mahrokh Rezaei Kamelabad
Alpha-Synuclein (αS) is a protein involved in Parkinson's disease (PD) and is probably the main cause of the pathology of the disease. During pathogenesis, αS monomers aggregate, leading to the formation of a variety of oligomeric species. Recent research studies suggest that the oligomeric toxic species may be one of the main processes for pathology and disease. Here, we studied influence of two natural polyphenolic compounds, Curcumin (CUR) and Rosmarinic acid (RA), on disrupting the general properties of αS oligomer by molecular dynamics (MD) simulation method. The hydrophobic central domain of αS (NAC), is the most essential district responsible for protein self-aggregation; so, in this study, our systems have been developed to form a quintuplet NAC region of αS called 5mer; they have 10 and 20 CUR and RA molecules and a 5mer with no ligand. The several important and efficient analyzes were performed to investigate the effect of ligands on the structural properties of αS oligomers. The results indicated that both ligands can be successful in disrupting the original structure of αS oligomers; therefore, they can be considered suitable candidates for designing Parkinson's drugs.