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Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants
The COVID-19 caused by the SARS-CoV-2 virus was declared a pandemic disease in March 2020 by the World Health Organization (WHO). Structure-Based Drug Design strategies based on docking methodologies have been widely used for both new drug development and drug repurposing to find effective treatment...
Autores principales: | , , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7946942/ https://www.ncbi.nlm.nih.gov/pubmed/33692377 http://dx.doi.org/10.1038/s41598-021-84700-0 |
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author | Guedes, Isabella A. Costa, Leon S. C. dos Santos, Karina B. Karl, Ana L. M. Rocha, Gregório K. Teixeira, Iury M. Galheigo, Marcelo M. Medeiros, Vivian Krempser, Eduardo Custódio, Fábio L. Barbosa, Helio J. C. Nicolás, Marisa F. Dardenne, Laurent E. |
author_facet | Guedes, Isabella A. Costa, Leon S. C. dos Santos, Karina B. Karl, Ana L. M. Rocha, Gregório K. Teixeira, Iury M. Galheigo, Marcelo M. Medeiros, Vivian Krempser, Eduardo Custódio, Fábio L. Barbosa, Helio J. C. Nicolás, Marisa F. Dardenne, Laurent E. |
author_sort | Guedes, Isabella A. |
collection | PubMed |
description | The COVID-19 caused by the SARS-CoV-2 virus was declared a pandemic disease in March 2020 by the World Health Organization (WHO). Structure-Based Drug Design strategies based on docking methodologies have been widely used for both new drug development and drug repurposing to find effective treatments against this disease. In this work, we present the developments implemented in the DockThor-VS web server to provide a virtual screening (VS) platform with curated structures of potential therapeutic targets from SARS-CoV-2 incorporating genetic information regarding relevant non-synonymous variations. The web server facilitates repurposing VS experiments providing curated libraries of currently available drugs on the market. At present, DockThor-VS provides ready-for-docking 3D structures for wild type and selected mutations for Nsp3 (papain-like, PLpro domain), Nsp5 (Mpro, 3CLpro), Nsp12 (RdRp), Nsp15 (NendoU), N protein, and Spike. We performed VS experiments of FDA-approved drugs considering the therapeutic targets available at the web server to assess the impact of considering different structures and mutations to identify possible new treatments of SARS-CoV-2 infections. The DockThor-VS is freely available at www.dockthor.lncc.br. |
format | Online Article Text |
id | pubmed-7946942 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-79469422021-03-12 Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants Guedes, Isabella A. Costa, Leon S. C. dos Santos, Karina B. Karl, Ana L. M. Rocha, Gregório K. Teixeira, Iury M. Galheigo, Marcelo M. Medeiros, Vivian Krempser, Eduardo Custódio, Fábio L. Barbosa, Helio J. C. Nicolás, Marisa F. Dardenne, Laurent E. Sci Rep Article The COVID-19 caused by the SARS-CoV-2 virus was declared a pandemic disease in March 2020 by the World Health Organization (WHO). Structure-Based Drug Design strategies based on docking methodologies have been widely used for both new drug development and drug repurposing to find effective treatments against this disease. In this work, we present the developments implemented in the DockThor-VS web server to provide a virtual screening (VS) platform with curated structures of potential therapeutic targets from SARS-CoV-2 incorporating genetic information regarding relevant non-synonymous variations. The web server facilitates repurposing VS experiments providing curated libraries of currently available drugs on the market. At present, DockThor-VS provides ready-for-docking 3D structures for wild type and selected mutations for Nsp3 (papain-like, PLpro domain), Nsp5 (Mpro, 3CLpro), Nsp12 (RdRp), Nsp15 (NendoU), N protein, and Spike. We performed VS experiments of FDA-approved drugs considering the therapeutic targets available at the web server to assess the impact of considering different structures and mutations to identify possible new treatments of SARS-CoV-2 infections. The DockThor-VS is freely available at www.dockthor.lncc.br. Nature Publishing Group UK 2021-03-10 /pmc/articles/PMC7946942/ /pubmed/33692377 http://dx.doi.org/10.1038/s41598-021-84700-0 Text en © The Author(s) 2021 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Guedes, Isabella A. Costa, Leon S. C. dos Santos, Karina B. Karl, Ana L. M. Rocha, Gregório K. Teixeira, Iury M. Galheigo, Marcelo M. Medeiros, Vivian Krempser, Eduardo Custódio, Fábio L. Barbosa, Helio J. C. Nicolás, Marisa F. Dardenne, Laurent E. Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants |
title | Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants |
title_full | Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants |
title_fullStr | Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants |
title_full_unstemmed | Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants |
title_short | Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants |
title_sort | drug design and repurposing with dockthor-vs web server focusing on sars-cov-2 therapeutic targets and their non-synonym variants |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7946942/ https://www.ncbi.nlm.nih.gov/pubmed/33692377 http://dx.doi.org/10.1038/s41598-021-84700-0 |
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