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素对R3-R4原纤维的不稳定机制:一个分子动力学研究

Jiaqian Wan¹, Yu Zou², Ruiqing Sun¹

¹School of Physical Education, Shanghai University of Sport, 399 Changhai Road, Shanghai 200438, People's Republic of China. zqw@sus.edu.cn.

Physical chemistry chemical physics : PCCP

|June 14, 2023

概括

分子动力学模拟显示慢性创伤性脑病变 (CTE-tau) 和阿尔茨海默氏症之间存在明显的结构差异.

科学领域:

神经退行性疾病的神经退行性疾病
结构生物学是结构生物学.
分子动力学模拟的模拟.

背景情况:

陶蛋白聚合物的积累是神经退行性疾病的特征.
聚合物的结构变化存在于不同的病症中.
慢性创伤性脑病 (CTE) 和阿尔茨海默氏病 (AD) 的原体纤维具有结构上的相似性,但具有不同的特征.

研究的目的:

调查CTE-tau和AD-tau原纤维之间的原子层结构区别.
探索紫素对CTE-tau原纤维结构和稳定性的影响.

主要方法:

全原子分子动力学 (MD) 模拟.
对CTE-tau和AD-tau原纤维结构的比较分析.
评估紫素与CTE-tau原体纤维的相互作用.

主要成果:

确定了CTE-tau和AD-tau原细体之间的显著原子水平差异,特别是在β6-β7角度和β4-β6区域的溶剂可访问表面积 (SASA).
证明紫素通过降低β-sheet含量来破坏CTE-tau原纤维的稳定.
揭示了紫素的机制,包括插入β4-β6区域和π-π堆叠相互作用,削弱疏水性包装.

结论:

在原子层面的结构差异是CTE-tau和AD-tau原纤维的独特特征的基础.
紫素通过特定的分子相互作用有效地破坏了CTE-tau原细体的稳定.
研究结果为开发治疗CTE的治疗策略提供了洞察力.

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