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在SARS-CoV-2重组亚变体XBB.1.16中突变的影响与人类ACE2受体的结合亲和力

Syeda Sumayya Tariq¹, Komal Zia¹, Mohammad Nur-E-Alam²

¹Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi, 75270, Pakistan.

Journal of molecular graphics & modelling

|June 17, 2024

概括

像XBB.1.16这样的新型SARS-CoV-2变种显示出增加的灵活性和减少对人类ACE2受体的结合亲和力. 了解这些突变对于开发有效的抗病毒疗法来对抗不断演变的COVID-19菌株至关重要.

科学领域:

病毒学病毒学
结构生物学结构生物学
计算化学计算化学

背景情况:

尽管接种了疫苗,但COVID-19大流行仍在继续,由持久突变的SARS-CoV-2变种驱动.
了解病毒与宿主之间的相互作用对于开发广泛的抗病毒疗法至关重要.

研究的目的:

为了研究SARS-CoV-2尖端蛋白受体结合域 (RBD) 的结合模式,从野生型 (WT),Omicron和XBB.1.16变体与人类ACE2受体结合.
分析影响病毒与宿主相互作用的原子级因素以及突变对结合亲和力的影响.

主要方法:

分子动力学 (MD) 模拟
MM/GBSA 的能源计算.
主要组成部分分析 (PCA)
正常模式分析 (NMA)

主要成果:

与WT和Omicron相比,XBB.1.16表现出更大的结构偏差和灵活性.
PCA 显示了 XBB.1.16 运动中的显著灵活性,与自由能源景观分析一致.
在RBD-ACE2复合体内,NMA表明了融合的运动,可能促进相互作用.
与WT和Omicron相比,XBB.1.16对ACE2的结合亲和力降低.

结论:

特定于XBB.1.16的突变导致其结构动态变化和结合亲和力降低.
这些发现加深了对SARS-CoV-2突变如何影响宿主相互作用的理解.
这项研究为设计有效的抗病毒疗法对抗当前和新兴变种提供了洞察力.

关键词:

在 COVID-19 疫情中,在RBD-ACE2复杂的RBD-ACE2复杂.这就是SARS-CoV-2病毒.XBB.1.1616 一个人的生活

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