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在调节SARS-CoV-2变种中识别温度不敏感的残留物 - - 人类ACE2相互作用 - - 模拟分子动力学的研究

Chuanbo Wang¹, Zijian Liu¹, Jinfei Mei¹

¹School of Chemistry and Chemical Engineering, University of Jinan, Jinan 250022, P. R. China. chm_aihq@ujn.edu.cn.

Physical chemistry chemical physics : PCCP

|September 9, 2025

概括

像Omicron这样的COVID-19变种表现出独特的温度适应性. 在尖蛋白中的特定突变.

科学领域:

病毒学病毒学
结构生物学结构生物学
计算生物学计算生物学

背景情况:

由于SARS-CoV-2变种带来了增加的传染性和免疫逃避,COVID-19大流行仍然存在.
奥米克朗变种在尖端蛋白的受体结合域 (RBD) 中表现出显著的突变,影响病毒适应性.
环境温度影响病毒的稳定性和传播,但其对变种特定RBD-hACE2相互作用的分子效应尚不清楚.

研究的目的:

研究与人类ACE2 (hACE2) 相互作用的SARS-CoV-2变体 (alpha,beta,delta,omicron) 温度依赖的结构动态.
阐明变种特异性适应不同温度的基础分子机制.
为广泛的抗病毒设计确定潜在的治疗点.

主要方法:

使用了全原子分子动力学 (MD) 模拟.
在三种不同的温度下 (190 K,250 K,310 K) 模拟了四种主要的SARS-CoV-2变种的RBD与 hACE2之间的相互作用.
分析了残留水平的结构动力学,静电力和疏水相互作用.

主要成果:

在贝塔和欧米克朗变体中确定了温度不敏感的残留物 (K417N,E484K/A),在250K和310K之间保持稳定的构造.
在alpha和delta变种中观察到温度依赖的波动,与beta和omicron形成对比.
发现了关键效应因子残留物 (例如,β中的Q493,Y501;omicron中的F486,R498) 调解温度依赖的结合亲和力变化.

结论:

在SARS-CoV-2变种中的特定突变赋予了 hACE2.2的温度依赖的结合特征.
温度不敏感的残留物作为全调节剂,通过静电和疏水力调节病毒相互作用.
这些发现为病毒环境适应提供了机理性的见解,并为治疗干预提供了新的目标.

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