Postgraduate Program in Natural and Synthetic Bioactive Products, Federal University of Paraíba, João Pessoa, PB, Brazil.
In Silico Research Laboratory, Eminent Bioscience, Inodre - 452010, Madhya Pradesh, India.
Oxid Med Cell Longev. 2018 Dec 30;2018:7912765. doi: 10.1155/2018/7912765. eCollection 2018.
Neurodegenerative diseases, such as Parkinson's and Alzheimer's, are understood as occurring through genetic, cellular, and multifactor pathophysiological mechanisms. Several natural products such as flavonoids have been reported in the literature for having the capacity to cross the blood-brain barrier and slow the progression of such diseases. The present article reports on enzymatic target studies and natural products as inhibitors for the treatment of Parkinson's and Alzheimer's diseases. In this study we evaluated 39 flavonoids using prediction of molecular properties and docking studies, while comparing against 7 standard reference compounds: 4 for Parkinson's and 3 for Alzheimer's. Osiris analysis revealed that most of the flavonoids presented no toxicity and good absorption parameters. The Parkinson's docking results using selected flavonoids as compared to the standards with four proteins revealed similar binding energies, indicating that the compounds 8-prenylnaringenin, europinidin, epicatechin gallate, homoeriodictyol, capensinidin, and rosinidin are potential leads with the necessary pharmacological and structural properties to be drug candidates. The Alzheimer's docking results suggested that seven of the 39 flavonoids studied, being those with the best molecular docking results, presenting no toxicity risks, and having good absorption rates (8-prenylnaringenin, europinidin, epicatechin gallate, homoeriodictyol, aspalathin, butin, and norartocarpetin) for the targets analyzed, are the flavonoids which possess the most adequate pharmacological profiles.
神经退行性疾病，如帕金森病和阿尔茨海默病，被认为是通过遗传、细胞和多因素病理生理机制发生的。文献中报道了几种天然产物，如类黄酮，具有穿过血脑屏障和减缓这些疾病进展的能力。本文报告了酶靶研究和天然产物作为治疗帕金森病和阿尔茨海默病的抑制剂。在这项研究中，我们使用分子性质预测和对接研究评估了 39 种类黄酮，同时与 7 种标准参考化合物进行了比较：4 种用于帕金森病，3 种用于阿尔茨海默病。Osiris 分析表明，大多数类黄酮没有毒性，且具有良好的吸收参数。使用选定的类黄酮与 4 种蛋白质的标准物进行帕金森病对接的结果表明，结合能相似，这表明化合物 8-prenylnaringenin、europinidin、epicatechin gallate、homoeriodictyol、capensinidin 和 rosinidin 是具有必要药理和结构特性的潜在先导化合物，可以成为候选药物。阿尔茨海默病对接结果表明，在所研究的 39 种类黄酮中，有 7 种类黄酮（那些具有最佳分子对接结果的类黄酮）没有毒性风险，并且对分析的靶标具有良好的吸收率（8- prenylnaringenin、europinidin、epicatechin gallate、homoeriodictyol、aspalathin、butin 和 norartocarpetin），这些类黄酮具有最适当的药理特征。
