Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants
Abstract 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...
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Nature Portfolio
2021
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oai:doaj.org-article:775314e5503f4df891ef3fba94a6266e2021-12-02T13:20:23ZDrug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants10.1038/s41598-021-84700-02045-2322https://doaj.org/article/775314e5503f4df891ef3fba94a6266e2021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-84700-0https://doaj.org/toc/2045-2322Abstract 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 .Isabella A. GuedesLeon S. C. CostaKarina B. dos SantosAna L. M. KarlGregório K. RochaIury M. TeixeiraMarcelo M. GalheigoVivian MedeirosEduardo KrempserFábio L. CustódioHelio J. C. BarbosaMarisa F. NicolásLaurent E. DardenneNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-20 (2021) |
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DOAJ |
| collection |
DOAJ |
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EN |
| topic |
Medicine R Science Q |
| spellingShingle |
Medicine R Science Q Isabella A. Guedes Leon S. C. Costa Karina B. dos Santos Ana L. M. Karl Gregório K. Rocha Iury M. Teixeira Marcelo M. Galheigo Vivian Medeiros Eduardo Krempser Fábio L. Custódio Helio J. C. Barbosa Marisa F. Nicolás Laurent E. Dardenne Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants |
| description |
Abstract 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 |
article |
| author |
Isabella A. Guedes Leon S. C. Costa Karina B. dos Santos Ana L. M. Karl Gregório K. Rocha Iury M. Teixeira Marcelo M. Galheigo Vivian Medeiros Eduardo Krempser Fábio L. Custódio Helio J. C. Barbosa Marisa F. Nicolás Laurent E. Dardenne |
| author_facet |
Isabella A. Guedes Leon S. C. Costa Karina B. dos Santos Ana L. M. Karl Gregório K. Rocha Iury M. Teixeira Marcelo M. Galheigo Vivian Medeiros Eduardo Krempser Fábio L. Custódio Helio J. C. Barbosa Marisa F. Nicolás Laurent E. Dardenne |
| author_sort |
Isabella A. Guedes |
| title |
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_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_sort |
drug design and repurposing with dockthor-vs web server focusing on sars-cov-2 therapeutic targets and their non-synonym variants |
| publisher |
Nature Portfolio |
| publishDate |
2021 |
| url |
https://doaj.org/article/775314e5503f4df891ef3fba94a6266e |
| work_keys_str_mv |
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