期刊
CHEMBIOCHEM
卷 22, 期 16, 页码 2641-2649出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cbic.202100191
关键词
ACE2-spike docking; B; 1; 617 variant; biophysical simulation; dissociation constant; SARS-CoV-2
资金
- Ministry of Science and Technology of China [2016YFA0501703]
- National Science Foundation of China [32070662, 61832019, 32030063]
- Science and Technology Commission of Shanghai Municipality [19430750600]
- SJTU JiRLMDS Joint Research Fund
- Joint Research Funds for Medical and Engineering and Scientific Research at Shanghai Jiao Tong University [YG2021ZD02]
The evolution of SARS-CoV-2 variants has heightened concerns over the COVID-19 pandemic, necessitating an in-depth analysis to understand their impact on host receptors. Research shows that the B.1.617 variant exhibits different dynamic behaviors and structural properties.
The evolution of new SARS-CoV-2 variants around the globe has made the COVID-19 pandemic more worrisome, further pressuring the health care system and immunity. Novel variations that are unique to the receptor-binding motif (RBM) of the receptor-binding domain (RBD) spike glycoprotein, i. e. L452R-E484Q, may play a different role in the B.1.617 (also known as G/452R.V3) variant's pathogenicity and better survival compared to the wild type. Therefore, a thorough analysis is needed to understand the impact of these mutations on binding with host receptor (RBD) and to guide new therapeutics development. In this study, we used structural and biomolecular simulation techniques to explore the impact of specific mutations (L452R-E484Q) in the B.1.617 variant on the binding of RBD to the host receptor ACE2. Our analysis revealed that the B.1.617 variant possesses different dynamic behaviours by altering dynamic-stability, residual flexibility and structural compactness. Moreover, the new variant had altered the bonding network and structural-dynamics properties significantly. MM/GBSA technique was used, which further established the binding differences between the wild type and B.1.617 variant. In conclusion, this study provides a strong impetus to develop novel drugs against the new SARS-CoV-2 variants.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据