Molecular Mechanism of Evolution and Human Infection with SARS-CoV-2.
Identifieur interne : 000472 ( 2020/Analysis ); précédent : 000471; suivant : 000473Molecular Mechanism of Evolution and Human Infection with SARS-CoV-2.
Auteurs : Jiahua He [République populaire de Chine] ; Huanyu Tao [République populaire de Chine] ; Yumeng Yan [République populaire de Chine] ; Sheng-You Huang [République populaire de Chine] ; Yi Xiao [République populaire de Chine]Source :
- Viruses [ 1999-4915 ] ; 2020.
Descripteurs français
- KwdFr :
- Glycoprotéine de spicule des coronavirus (métabolisme), Humains, Infections à coronavirus (métabolisme), Infections à coronavirus (virologie), Liaison aux protéines, Pandémies, Peptidyl-Dipeptidase A (métabolisme), Pneumopathie virale (métabolisme), Pneumopathie virale (virologie), Simulation de docking moléculaire, Simulation de dynamique moléculaire, Stabilité protéique, Température élevée, Virus du SRAS (métabolisme), Évolution biologique.
- MESH :
- métabolisme : Glycoprotéine de spicule des coronavirus, Infections à coronavirus, Peptidyl-Dipeptidase A, Pneumopathie virale, Virus du SRAS.
- virologie : Infections à coronavirus, Pneumopathie virale.
- Humains, Liaison aux protéines, Pandémies, Simulation de docking moléculaire, Simulation de dynamique moléculaire, Stabilité protéique, Température élevée, Évolution biologique.
English descriptors
- KwdEn :
- Betacoronavirus (metabolism), Biological Evolution, Coronavirus Infections (metabolism), Coronavirus Infections (virology), Hot Temperature, Humans, Molecular Docking Simulation, Molecular Dynamics Simulation, Pandemics, Peptidyl-Dipeptidase A (metabolism), Pneumonia, Viral (metabolism), Pneumonia, Viral (virology), Protein Binding, Protein Stability, SARS Virus (metabolism), Spike Glycoprotein, Coronavirus (metabolism).
- MESH :
- chemical , metabolism : Peptidyl-Dipeptidase A, Spike Glycoprotein, Coronavirus.
- metabolism : Betacoronavirus, Coronavirus Infections, Pneumonia, Viral, SARS Virus.
- virology : Coronavirus Infections, Pneumonia, Viral.
- Biological Evolution, Hot Temperature, Humans, Molecular Docking Simulation, Molecular Dynamics Simulation, Pandemics, Protein Binding, Protein Stability.
Abstract
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.
DOI: 10.3390/v12040428
PubMed: 32290077
Affiliations:
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and Technology, Wuhan 430074, China.</nlm:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>Institute of Biophysics, School of Physics, Huazhong University of Science and Technology, Wuhan 430074</wicri:regionArea><placeName><settlement type="city">Wuhan</settlement><region type="région">Hubei</region></placeName></affiliation></author><author><name sortKey="Huang, Sheng You" sort="Huang, Sheng You" uniqKey="Huang S" first="Sheng-You" last="Huang">Sheng-You Huang</name><affiliation wicri:level="1"><nlm:affiliation>Institute of Biophysics, School of Physics, Huazhong University of Science and Technology, Wuhan 430074, China.</nlm:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>Institute of Biophysics, School of Physics, Huazhong University of Science and Technology, Wuhan 430074</wicri:regionArea><placeName><settlement type="city">Wuhan</settlement><region 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docking moléculaire</term><term>Simulation de dynamique moléculaire</term><term>Stabilité protéique</term><term>Température élevée</term><term>Virus du SRAS (métabolisme)</term><term>Évolution biologique</term></keywords><keywords scheme="MESH" type="chemical" qualifier="metabolism" xml:lang="en"><term>Peptidyl-Dipeptidase A</term><term>Spike Glycoprotein, Coronavirus</term></keywords><keywords scheme="MESH" qualifier="metabolism" xml:lang="en"><term>Betacoronavirus</term><term>Coronavirus Infections</term><term>Pneumonia, Viral</term><term>SARS Virus</term></keywords><keywords scheme="MESH" qualifier="métabolisme" xml:lang="fr"><term>Glycoprotéine de spicule des coronavirus</term><term>Infections à coronavirus</term><term>Peptidyl-Dipeptidase A</term><term>Pneumopathie virale</term><term>Virus du SRAS</term></keywords><keywords scheme="MESH" qualifier="virologie" xml:lang="fr"><term>Infections à coronavirus</term><term>Pneumopathie virale</term></keywords><keywords scheme="MESH" qualifier="virology" xml:lang="en"><term>Coronavirus Infections</term><term>Pneumonia, Viral</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Biological Evolution</term><term>Hot Temperature</term><term>Humans</term><term>Molecular Docking Simulation</term><term>Molecular Dynamics Simulation</term><term>Pandemics</term><term>Protein Binding</term><term>Protein Stability</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Humains</term><term>Liaison aux protéines</term><term>Pandémies</term><term>Simulation de docking moléculaire</term><term>Simulation de dynamique moléculaire</term><term>Stabilité protéique</term><term>Température élevée</term><term>Évolution biologique</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">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.</div></front></TEI><affiliations><list><country><li>République populaire de Chine</li></country><region><li>Hubei</li></region><settlement><li>Wuhan</li></settlement></list><tree><country name="République populaire de Chine"><region name="Hubei"><name sortKey="He, Jiahua" sort="He, Jiahua" uniqKey="He J" first="Jiahua" last="He">Jiahua He</name></region><name sortKey="Huang, Sheng You" sort="Huang, Sheng You" uniqKey="Huang S" first="Sheng-You" last="Huang">Sheng-You Huang</name><name sortKey="Tao, Huanyu" sort="Tao, Huanyu" uniqKey="Tao H" first="Huanyu" last="Tao">Huanyu Tao</name><name sortKey="Xiao, Yi" sort="Xiao, Yi" uniqKey="Xiao Y" first="Yi" last="Xiao">Yi Xiao</name><name sortKey="Yan, Yumeng" sort="Yan, Yumeng" uniqKey="Yan Y" first="Yumeng" last="Yan">Yumeng Yan</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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