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Revealing the Mechanism of SARS-CoV-2 Spike Protein Binding With ACE2
A large population in the world has been infected by COVID-19. Understanding the mechanisms of Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS-CoV-2) is important for the management and treatment of COVID-19. When it comes to the infection process, one of the most important proteins in SARS-Co...
Formato: | Online Artículo Texto |
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Lenguaje: | English |
Publicado: |
IEEE
2020
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7983027/ https://www.ncbi.nlm.nih.gov/pubmed/33762895 http://dx.doi.org/10.1109/MCSE.2020.3015511 |
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collection | PubMed |
description | A large population in the world has been infected by COVID-19. Understanding the mechanisms of Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS-CoV-2) is important for the management and treatment of COVID-19. When it comes to the infection process, one of the most important proteins in SARS-CoV-2 is the spike (S) protein, which is able to bind to human Angiotensin-Converting Enzyme 2 (ACE2) and initializes the entry of the host cell. In this study, we implemented multiscale computational approaches to study the electrostatic features of the interfaces of the SARS-CoV-2 S protein receptor binding domain and ACE2. The simulations and analyses were performed on high-performance computing resources in the Texas Advanced Computing Center. Our study identified key residues on SARS-CoV-2, which can be used as targets for future drug design. The results shed light on future drug design and therapeutic targets for COVID-19. |
format | Online Article Text |
id | pubmed-7983027 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | IEEE |
record_format | MEDLINE/PubMed |
spelling | pubmed-79830272021-11-01 Revealing the Mechanism of SARS-CoV-2 Spike Protein Binding With ACE2 Comput Sci Eng Theme Article: Computational Science in the Battle Against COVID-19 A large population in the world has been infected by COVID-19. Understanding the mechanisms of Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS-CoV-2) is important for the management and treatment of COVID-19. When it comes to the infection process, one of the most important proteins in SARS-CoV-2 is the spike (S) protein, which is able to bind to human Angiotensin-Converting Enzyme 2 (ACE2) and initializes the entry of the host cell. In this study, we implemented multiscale computational approaches to study the electrostatic features of the interfaces of the SARS-CoV-2 S protein receptor binding domain and ACE2. The simulations and analyses were performed on high-performance computing resources in the Texas Advanced Computing Center. Our study identified key residues on SARS-CoV-2, which can be used as targets for future drug design. The results shed light on future drug design and therapeutic targets for COVID-19. IEEE 2020-08-11 /pmc/articles/PMC7983027/ /pubmed/33762895 http://dx.doi.org/10.1109/MCSE.2020.3015511 Text en This article is free to access and download, along with rights for full text and data mining, re-use and analysis. |
spellingShingle | Theme Article: Computational Science in the Battle Against COVID-19 Revealing the Mechanism of SARS-CoV-2 Spike Protein Binding With ACE2 |
title | Revealing the Mechanism of SARS-CoV-2 Spike Protein Binding With ACE2 |
title_full | Revealing the Mechanism of SARS-CoV-2 Spike Protein Binding With ACE2 |
title_fullStr | Revealing the Mechanism of SARS-CoV-2 Spike Protein Binding With ACE2 |
title_full_unstemmed | Revealing the Mechanism of SARS-CoV-2 Spike Protein Binding With ACE2 |
title_short | Revealing the Mechanism of SARS-CoV-2 Spike Protein Binding With ACE2 |
title_sort | revealing the mechanism of sars-cov-2 spike protein binding with ace2 |
topic | Theme Article: Computational Science in the Battle Against COVID-19 |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7983027/ https://www.ncbi.nlm.nih.gov/pubmed/33762895 http://dx.doi.org/10.1109/MCSE.2020.3015511 |
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