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根据SARS-CoV-2尖端蛋白变体的形态动力学和结合相互作用:Omicron,XBB.1.9.2和EG.5

Clauber Henrique Souza da Costa¹, Camila Auad Beltrão de Freitas², Alberto Monteiro Dos Santos¹

¹Institute of Chemistry and Center for Computing in Engineering & Sciences, University of Campinas - UNICAMP, Campinas, SP 13084-862, Brazil.

Journal of chemical information and modeling

|July 11, 2025

概括

由于静电相互作用,SARS-CoV-2 EG.5 变异体表现出更强的结合人体ACE2,突出显示对不断演变的COVID-19菌株需要新的抗病毒策略.

科学领域:

病毒学和分子生物学
计算生物物理学的计算生物物理学

背景情况:

SARS-CoV-2 持续演变,产生了像 EG.5 这样的变种,具有增加的传染性和免疫逃避.
EG.5是一种Omicron的亚变体,具有突变,特别是尖端蛋白的受体结合域 (RBD) 中的F456L,影响ACE2相互作用.

研究的目的:

为了研究SARS-CoV-2尖端RBD和ACE2受体之间的分子相互作用,在野生类型和关键变体中 (Omicron,XBB.1.9.2,EG.5).
阐明静电相互作用在稳定尖峰-ACE2复合体中的作用,并了解变种特定的结合增强.

主要方法:

加快分子动力学模拟.
自由能量的计算.
互动指纹分析.

主要成果:

静电相互作用是尖端蛋白-ACE2复合体稳定性的主要驱动因素.
SARS-CoV-2 变种在尖峰-ACE2 接口上表现出改变的静电配置,增强结合亲和力.
EG.5变种显示出增加的ACE2结合亲和力,部分原因是F456L突变增强了蛋白质的稳定性.

结论:

像EG.5这样的SARS-CoV-2变异中的突变重新配置了尖峰-ACE2接口上的相互作用,从而导致更强的结合.
了解这些分子机制对于开发有效的抗病毒疗法来对抗新出现的COVID-19变种至关重要.

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相关概念视频

Conjugated Proteins

Conjugated Proteins

Simple proteins and protein complexes contain only amino acids. In contrast, many other proteins, called conjugated proteins, covalently bond with non-protein moieties.
Nucleoproteins are protein complexes that contain nucleic acids, categorized as deoxyribonucleoproteins (DNPs) or ribonucleoproteins (RNPs) respectively. The nucleosome is a typical example of a DNP where nuclear DNA is associated with histone proteins. The major antigen for the Covid-19 virus SARS-CoV is an RNP that is critical...