Specific interactions between tau protein and curcumin derivatives: Molecular docking and ab initio molecular orbital simulations
Specific interactions between tau protein and curcumin derivatives: Molecular docking and ab initio molecular orbital simulations
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DOI：
10.1016/j.jmgm.2020.107611
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发表时间：
2020-07-01
影响因子：
2.9
通讯作者：
Kurita, Noriyuki
中科院分区：
文献类型：
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作者：
Sato, Riku;Vohra, Shivani;Kurita, Noriyuki
阿尔茨海默病（AD）是世界上最常见的神经退行性疾病，目前尚无有效的药物治疗AD。姜黄素是一种被称为姜黄的古印度草药中所含的主要化学物质，已被广泛研究，并显示出有效抑制淀粉样蛋白β和tau蛋白的聚集，这两者都在AD患者的大脑中观察到。在本研究中，我们专注于tau蛋白和姜黄素衍生物的特定相互作用，使用分子模拟的基础上的分子对接，分子力学和从头计算片段分子轨道计算。基于这些结果，我们试图提出新的针对tau蛋白聚集的有效抑制剂。我们的分子模拟为开发治疗AD的新药提供了有用的信息。(C)2020爱思唯尔公司All rights reserved.
Alzheimer's disease (AD) is the most common neurodegenerative disorder in the world, and there is currently no potent medicine for the treatment of ADs. Curcumin, a primary chemical contained in the ancient Indian herb known as turmeric, has been extensively studied and shown to be effective in inhibiting the aggregations of amyloid-beta and tau proteins, both of which are observed in the brains of AD patients. In the present study, we focused on the tau protein and investigated its specific interactions with curcumin derivatives, using molecular simulations based on molecular docking, molecular mechanics and ab initio fragment molecular orbital calculations. Based on the results, we attempted to propose novel potent inhibitors against the tau protein aggregation. Our molecular simulations provide useful information for developing novel medicines for the treatment of ADs. (C) 2020 Elsevier Inc. All rights reserved.