Parkinson’s disease is a progressive nervous system disorder characterized by motor, cognitive, sensory, psychiatric, and autonomic disturbances. While there is currently no cure for Parkinson’s Disease, medication can offer relief from its symptoms for many years. Although these medications are considered safe, they can present acute or chronic side effects and can become less effective over time. Thus, new medications are highly needed. In this regard, α-synuclein is a protein of great interest to Parkinson’s researchers because it is a major constituent of Lewy bodies, which are protein clumps being the pathological hallmark of Parkinson’s disease. However, current medications are not focused on the inhibition of α-synuclein oligomerization, and therefore, therapeutics preventing the formation of these bodies through the inhibition of α-synuclein oligomerization may play a role in the fight against this and other synucleinopathies. In this study, we used chemoinformatics tools and molecular docking simulations to analyze molecules that have been experimentally tested and bound to α-synuclein, causing neuroprotective or neurotoxic activity, and whose results have been used to select potential natural neuroprotective molecules. We identified 6 potential natural neuroprotective molecules that are similar in their chemical structure to neuroprotective molecules and have a high number of hydrogen bonds with α-synuclein. We expect that these molecules may lead to the design or discovery of new effective treatments for Parkinson’s disease.

帕金森氏病是一种以运动，认知，感觉，精神病和自主神经紊乱为特征的进行性神经系统疾病。尽管目前尚无治愈帕金森氏病的方法，但药物可以减轻其症状很多年。尽管这些药物被认为是安全的，但它们可能会出现急性或慢性副作用，并且随着时间的流逝会变得无效。因此，迫切需要新的药物。在这方面，α-突触核蛋白是帕金森氏研究人员非常感兴趣的蛋白质，因为它是路易小体的主要成分，该蛋白质团是帕金森氏病的病理学标志。但是，目前的药物并未集中于抑制α-突触核蛋白的低聚作用，因此，通过抑制α-突触核蛋白低聚来防止这些体形成的治疗剂可能在对抗这种和其他突触核蛋白病中起作用。在这项研究中，我们使用了化学信息学工具和分子对接模拟来分析经过实验测试并与α-突触核蛋白结合的分子，从而引起神经保护或神经毒性活性，并将其结果用于选择潜在的天然神经保护分子。我们确定了6个潜在的天然神经保护分子，它们的化学结构与神经保护分子相似，并且与α-突触核蛋白具有大量氢键。我们希望这些分子可能导致设计或发现帕金森氏病的新有效疗法。