Impact of Mutations in the SARS-CoV-2 Spike RBD Region of BA.1 and BA.2 Variants on its Interaction with ACE2 Receptor Protein

Q3 Biochemistry, Genetics and Molecular Biology

Biointerface Research in Applied Chemistry Pub Date : 2022-09-17 DOI:10.33263/briac134.358

C. Das, V. S. Mattaparthi

引用次数: 0

Abstract

The COVID-19 pandemic started at the onset of 2020 and still thriving due to its continuous mutation and evolution into new strains. Omicron strain has been recently categorized as a variant of concern(VoC) by WHO and based on mutations, it is divided into BA.1 and BA.2. In this study, we compared the interaction profile of RBD of the spike protein of the BA.1 and BA.2 variant of SARS-CoV-2 with ACE2 receptor. From the molecular dynamics simulation study, we observed the spike protein of BA.1, and BA.2 variant utilizes unique strategies to have a stable binding with ACE2. The binding affinity of the spike protein of the BA.2 variant-ACE2 complex is indeed high (GBTOT=-23.87 kcal/mol) in comparison with the spike protein of BA.1 variant-ACE2 complex (GBTOT=5.38 kcal/mol). Stable binding of spike protein to ACE2 is essential for virus entry, and the interactions between them should be understood well for the treatment modalities.

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SARS-CoV-2 ba1和ba2变异体刺突RBD区突变对ACE2受体蛋白相互作用的影响

新冠肺炎大流行始于2020年初，由于其持续变异和进化为新毒株，仍在蓬勃发展。最近，世界卫生组织将奥密克戎毒株归类为令人担忧的变异株（VoC），并根据突变将其分为BA.1和BA.2。在本研究中，我们比较了严重急性呼吸系统综合征冠状病毒2型BA.1和BA.2变体刺突蛋白RBD与ACE2受体的相互作用。通过分子动力学模拟研究，我们观察到BA.1和BA.2变体的刺突蛋白利用独特的策略与ACE2稳定结合。与BA.1变体-ACE2复合物的刺突蛋白（GBTOT=5.38kcal/mol）相比，BA.2变体-ACE2复合物刺突蛋白的结合亲和力确实很高（GBTOT=23.87kcal/mmol）。刺突蛋白与ACE2的稳定结合对于病毒进入至关重要，对于治疗模式，应该很好地了解它们之间的相互作用。

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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来源期刊

Biointerface Research in Applied Chemistry CHEMISTRY, APPLIED-

CiteScore

4.80

自引率

0.00%

发文量

256

期刊介绍： Biointerface Research in Applied Chemistry is an international and interdisciplinary research journal that focuses on all aspects of nanoscience, bioscience and applied chemistry. Submissions are solicited in all topical areas, ranging from basic aspects of the science materials to practical applications of such materials. With 6 issues per year, the first one published on the 15th of February of 2011, Biointerface Research in Applied Chemistry is an open-access journal, making all research results freely available online. The aim is to publish original papers, short communications as well as review papers highlighting interdisciplinary research, the potential applications of the molecules and materials in the bio-field. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible.