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.

α-突触核蛋白 (αS) 是一种与帕金森病 (PD) 相关的蛋白质，可能是该疾病病理学的主要原因。在发病过程中，αS单体聚集，导致形成多种寡聚体。最近的研究表明，寡聚有毒物质可能是病理和疾病的主要过程之一。在这里，我们通过分子动力学（MD）模拟方法研究了两种天然多酚化合物姜黄素（CUR）和迷迭香酸（RA）对破坏αS低聚物的一般性质的影响。 αS的疏水中心结构域（NAC），是负责蛋白质自聚集的最重要区域；因此，在这项研究中，我们的系统被开发为形成 αS 的五联体 NAC 区域，称为 5mer；它们有 10 和 20 个 CUR 和 RA 分子以及一个没有配体的 5mer。进行了几项重要且有效的分析，以研究配体对 αS 寡聚物结构特性的影响。结果表明，两种配体均能成功破坏αS寡聚物的原始结构；因此，它们可以被认为是设计帕金森病药物的合适候选者。