SARS-CoV-2变异体受体结合域突变集对RBD-ACE2复合物稳定性的影响

IF 2.1 4区 医学 Q3 VIROLOGY Future Virology Pub Date : 2023-03-01 DOI:10.2217/fvl-2022-0152
Mykyta Peka, Viktor Balatsky
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引用次数: 2

摘要

目的:通过生物信息学分析当前和以前流行的SARS-CoV-2关注变异体(VOCs)和感兴趣变异体(VOIs)的受体结合域(RBD)突变集,评估其结合ACE2受体的能力。方法:采用计算机序列法和结构定向法评价单突变和多突变的影响。结果:在VOCs和VOIs中检测到的突变导致RBD-ACE2复合物的结合自由能降低,与ACE2形成额外的化学键,RBD-ACE2复合物的稳定性增加。结论:SARS-CoV-2变异的突变集特征对突变位点氨基酸相互作用相关的ACE2受体结合亲和力以及其他病毒适应性优势的获得具有复杂的影响。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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The impact of mutation sets in receptor-binding domain of SARS-CoV-2 variants on the stability of RBD-ACE2 complex.

Aim: Bioinformatic analysis of mutation sets in receptor-binding domain (RBD) of currently and previously circulating SARS-CoV-2 variants of concern (VOCs) and interest (VOIs) to assess their ability to bind the ACE2 receptor. Methods: In silico sequence and structure-oriented approaches were used to evaluate the impact of single and multiple mutations. Results: Mutations detected in VOCs and VOIs led to the reduction of binding free energy of the RBD-ACE2 complex, forming additional chemical bonds with ACE2, and to an increase of RBD-ACE2 complex stability. Conclusion: Mutation sets characteristic of SARS-CoV-2 variants have complex effects on the ACE2 receptor-binding affinity associated with amino acid interactions at mutation sites, as well as on the acquisition of other viral adaptive advantages.

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来源期刊
Future Virology
Future Virology 医学-病毒学
CiteScore
4.00
自引率
3.20%
发文量
84
审稿时长
6-12 weeks
期刊介绍: Future Virology is a peer-reviewed journal that delivers essential information in concise, at-a-glance article formats. Key advances in the field are reported and analyzed by international experts, providing an authoritative but accessible forum for this ever-expanding area of research. It is an interdisciplinary forum for all scientists working in the field today.
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