囊酸氧化对SARS-CoV-2尖端蛋白的构造变化的影响,使用原子模拟
Maryam Ghasemitarei1, Hoda Taeb2, Tayebeh Ghorbi3
1Department of Applied Physics, Aalto University, P.O. Box 15600, 00076, Aalto, Espoo, Finland. Maryam.ghasemitarei@aalto.fi.
Scientific reports
|February 26, 2025
概括
在SARS-CoV-2尖端蛋白中氧化囊,形成囊酸,降低了受体结合域过渡的能量屏障. 这促进了病毒的进入和感染力,提供了新的抗病毒点.
科学领域:
- 生物物理学的生物物理.
- 结构生物学 结构生物学
- 病毒学 病毒学
背景情况:
- SARS-CoV-2 Spike (S) 蛋白对于病毒进入至关重要,也是抗病毒疗法的首要目标.
- 病毒感染可以诱导氧化应激,导致蛋白质修饰,如囊氧化.
研究的目的:
- 研究囊氧化对SARS-CoV-2 S蛋白的结构动态的影响.
- 了解氧化氨酸如何影响受体结合域 (RBD) 过渡和病毒感染性.
主要方法:
- 原子模拟,包括向分子动力学 (TMD) 和雨采样 (美国).
- 溶剂可访问表面积 (SASA) 分析以确定可氧化氨酸残留物.
- 对相互作用,键和盐桥的分析.
主要成果:
- 囊的氧化,特别是囊酸的形成,将RBD过渡的能量屏障降低约30kJ/mol.
- 氧化破坏了正常的RBD动态,并改变了蛋白质的能量格局.
- 与甘氨酸,键和盐桥的相互作用受到氨酸氧化的影响.
结论:
- 囊氧化调节SARS-CoV-2 S蛋白质的结构动态,可能增强病毒感染力.
- 针对氧化应激或S蛋白的翻译后修改可能是一个可行的抗病毒策略.
- 这些发现加深了我们对氧化条件下的病毒病原学的理解.
相关概念视频
Protein Folding
117.0K
Overview
117.0K
Protein Organization
6.2K
Proteins are polymers of amino acid residues. They are versatile and responsible for different cellular functions, including DNA replication, molecular transport, catalysis, and structural support. Proteins have a hierarchical structure comprising at least three levels of organization: primary, secondary, and tertiary structure. Some large proteins have a quaternary structure where individual protein subunits are linked together.
The primary structure of a protein is its amino acid sequence....
The primary structure of a protein is its amino acid sequence....
6.2K
Amyloid Fibrils
9.2K
Amyloid fibrils are aggregates of misfolded proteins. Under most circumstances, misfolded proteins are either refolded by chaperone proteins or degraded by the proteasome. However, in the case of a mutation or a disease, these proteins can accumulate to form large clusters and often further assemble to form elongated fibers, called fibrils.
Amyloid deposits were observed as early as 1639 in the liver and the spleen. In 1854, Rudolph Virchow performed iodine staining,...
Amyloid deposits were observed as early as 1639 in the liver and the spleen. In 1854, Rudolph Virchow performed iodine staining,...
9.2K


