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Virology, Epidemiology, Pathogenesis, and Control of COVID-19
Open AccessArticle

Molecular Mechanism of Evolution and Human Infection with SARS-CoV-2

Institute of Biophysics, School of Physics, Huazhong University of Science and Technology, Wuhan 430074, China
Authors to whom correspondence should be addressed.
Viruses 2020, 12(4), 428;
Received: 5 March 2020 / Revised: 31 March 2020 / Accepted: 5 April 2020 / Published: 10 April 2020
(This article belongs to the Special Issue Pathogenesis of Human and Animal Coronaviruses)
The outbreak of a novel coronavirus, which was later formally named the severe acute respiratory coronavirus 2 (SARS-CoV-2), has caused a worldwide public health crisis. Previous studies showed that SARS-CoV-2 is highly homologous to SARS-CoV and infects humans through the binding of the spike protein to ACE2. Here, we have systematically studied the molecular mechanisms of human infection with SARS-CoV-2 and SARS-CoV by protein-protein docking and MD simulations. It was found that SARS-CoV-2 binds ACE2 with a higher affinity than SARS-CoV, which may partly explain that SARS-CoV-2 is much more infectious than SARS-CoV. In addition, the spike protein of SARS-CoV-2 has a significantly lower free energy than that of SARS-CoV, suggesting that SARS-CoV-2 is more stable and may survive a higher temperature than SARS-CoV. This provides insights into the evolution of SARS-CoV-2 because SARS-like coronaviruses have originated in bats. Our computation also suggested that the RBD-ACE2 binding for SARS-CoV-2 is much more temperature-sensitive than that for SARS-CoV. Thus, it is expected that SARS-CoV-2 would decrease its infection ability much faster than SARS-CoV when the temperature rises. These findings would be beneficial for the disease prevention and drug/vaccine development of SARS-CoV-2. View Full-Text
Keywords: coronaviruses; SARS-CoV-2; SARS-CoV; human infection; molecular mechanism; protein docking; MD simulations coronaviruses; SARS-CoV-2; SARS-CoV; human infection; molecular mechanism; protein docking; MD simulations
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He, J.; Tao, H.; Yan, Y.; Huang, S.-Y.; Xiao, Y. Molecular Mechanism of Evolution and Human Infection with SARS-CoV-2. Viruses 2020, 12, 428.

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