tetano
Editor, Senior Moderator
Comput Biol Med
. 2022 Apr 9;145:105509.
doi: 10.1016/j.compbiomed.2022.105509. Online ahead of print.
MutCov: A pipeline for evaluating the effect of mutations in spike protein on infectivity and antigenicity of SARS-CoV-2
Wenyang Zhou[SUP] 1 [/SUP], Chang Xu[SUP] 1 [/SUP], Meng Luo[SUP] 1 [/SUP], Pingping Wang[SUP] 1 [/SUP], Zhaochun Xu[SUP] 1 [/SUP], Guangfu Xue[SUP] 1 [/SUP], Xiyun Jin[SUP] 1 [/SUP], Yan Huang[SUP] 1 [/SUP], Yiqun Li[SUP] 1 [/SUP], Huan Nie[SUP] 1 [/SUP], Qinghua Jiang[SUP] 2 [/SUP], Anastasia A Anashkina[SUP] 3 [/SUP]
Affiliations
Abstract
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), causing an outbreak of coronavirus disease 2019 (COVID-19), is a major threat to public health worldwide. Previous studies have shown that the spike protein of SARS-CoV-2 determines viral infectivity and major antigenicity. However, the spike protein has been undergoing various mutations, which bring a great challenge to the prevention and treatment of COVID-19. Here we present the MutCov, a pipeline for evaluating the effect of mutations in spike protein on infectivity and antigenicity of SARS-CoV-2 by calculating the binding free energy between spike protein and angiotensin-converting enzyme 2 (ACE2) or neutralizing monoclonal antibody (mAb). The predicted infectivity and antigenicity were highly consistent with biologically experimental results, and demonstrated that the MutCov achieved good prediction performance. In conclusion, the MutCov is of high importance for systematically evaluating the effect of novel mutations and improving the prevention and treatment of COVID-19. The source code and installation instruction of MutCov are freely available at http://jianglab.org.cn/MutCov.
Keywords: Antigenicity; Infectivity; Mutation; SARS-CoV-2; Spike protein.
. 2022 Apr 9;145:105509.
doi: 10.1016/j.compbiomed.2022.105509. Online ahead of print.
MutCov: A pipeline for evaluating the effect of mutations in spike protein on infectivity and antigenicity of SARS-CoV-2
Wenyang Zhou[SUP] 1 [/SUP], Chang Xu[SUP] 1 [/SUP], Meng Luo[SUP] 1 [/SUP], Pingping Wang[SUP] 1 [/SUP], Zhaochun Xu[SUP] 1 [/SUP], Guangfu Xue[SUP] 1 [/SUP], Xiyun Jin[SUP] 1 [/SUP], Yan Huang[SUP] 1 [/SUP], Yiqun Li[SUP] 1 [/SUP], Huan Nie[SUP] 1 [/SUP], Qinghua Jiang[SUP] 2 [/SUP], Anastasia A Anashkina[SUP] 3 [/SUP]
Affiliations
- PMID: 35421792
- DOI: 10.1016/j.compbiomed.2022.105509
Abstract
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), causing an outbreak of coronavirus disease 2019 (COVID-19), is a major threat to public health worldwide. Previous studies have shown that the spike protein of SARS-CoV-2 determines viral infectivity and major antigenicity. However, the spike protein has been undergoing various mutations, which bring a great challenge to the prevention and treatment of COVID-19. Here we present the MutCov, a pipeline for evaluating the effect of mutations in spike protein on infectivity and antigenicity of SARS-CoV-2 by calculating the binding free energy between spike protein and angiotensin-converting enzyme 2 (ACE2) or neutralizing monoclonal antibody (mAb). The predicted infectivity and antigenicity were highly consistent with biologically experimental results, and demonstrated that the MutCov achieved good prediction performance. In conclusion, the MutCov is of high importance for systematically evaluating the effect of novel mutations and improving the prevention and treatment of COVID-19. The source code and installation instruction of MutCov are freely available at http://jianglab.org.cn/MutCov.
Keywords: Antigenicity; Infectivity; Mutation; SARS-CoV-2; Spike protein.