Drug design and repurposing with DockThor‑VS web server focusing on SARS‑CoV‑2 therapeutic targets and their non‑synonym variants
| Autor(a) principal: | |
|---|---|
| Data de Publicação: | 2021 |
| Outros Autores: | , , , , , , , , , , , |
| Tipo de documento: | Artigo |
| Idioma: | eng |
| Título da fonte: | Repositório Institucional da FIOCRUZ (ARCA) |
| Texto Completo: | https://www.arca.fiocruz.br/handle/icict/51130 |
Resumo: | 307634/2019-1 and 306894/2019-0/PCI-LNCC 307634/2019-1 and 306894/2019-0/PCI-LNCC E-26/010.001229/2015 and E-26/210.935/2019/Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro 307634/2019-1 and 306894/2019-0/Conselho Nacional de Desenvolvimento Científico e Tecnológico 307634/2019-1 and 306894/2019-0/Conselho Nacional de Desenvolvimento Científico e Tecnológico |
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Guedes, Isabella A.Costa, Leon S. C.Santos, Karina B. dosKarl, Ana L. M.Rocha, Gregório K.Teixeira, Iury M.Galheigo, Marcelo M.Medeiros, VivianKrempser, EduardoCustódio, Fábio L.Barbosa, Helio J. C.Nicolás, Marisa F.Dardenne, Laurent E.2022-02-10T11:37:09Z2022-02-10T11:37:09Z2021GUEDES, Isabella A. et al. Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants. Scientifc Reports, v. 11, p. 1-20, Mar. 2021.2045-2322https://www.arca.fiocruz.br/handle/icict/5113010.1038/s41598-021-84700-0307634/2019-1 and 306894/2019-0/PCI-LNCC 307634/2019-1 and 306894/2019-0/PCI-LNCC E-26/010.001229/2015 and E-26/210.935/2019/Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro 307634/2019-1 and 306894/2019-0/Conselho Nacional de Desenvolvimento Científico e Tecnológico 307634/2019-1 and 306894/2019-0/Conselho Nacional de Desenvolvimento Científico e TecnológicoLaboratório Nacional de Computação Científica. Grupo de Modelagem Molecular em Sistemas Biológicos. Petrópolis, RJ, Brasil.Laboratório Nacional de Computação Científica. Grupo de Modelagem Molecular em Sistemas Biológicos. Petrópolis, RJ, Brasil.Laboratório Nacional de Computação Científica. Grupo de Modelagem Molecular em Sistemas Biológicos. Petrópolis, RJ, Brasil.Laboratório Nacional de Computação Científica. Grupo de Modelagem Molecular em Sistemas Biológicos. Petrópolis, RJ, Brasil.Fundação Oswaldo Cruz. Instituto Nacional da Saúde da Mulher e da Criança. Rio de Janeiro, RJ, Brasil.Laboratório Nacional de Computação Científica. Grupo de Modelagem Molecular em Sistemas Biológicos. Petrópolis, RJ, Brasil.Laboratório Nacional de Computação Científica. Grupo de Modelagem Molecular em Sistemas Biológicos. Petrópolis, RJ, Brasil.Laboratório Nacional de Computação Científica. Grupo de Modelagem Molecular em Sistemas Biológicos. Petrópolis, RJ, Brasil.Fundação Oswaldo Cruz. Presidência. Centro de Informação em Saúde Silvestre. Rio de Janeiro, RJ, Brasil.Laboratório Nacional de Computação Científica. Grupo de Modelagem Molecular em Sistemas Biológicos. Petrópolis, RJ, Brasil.Laboratório Nacional de Computação Científica. Grupo de Modelagem Molecular em Sistemas Biológicos. Petrópolis, RJ, Brasil.Laboratório Nacional de Computação Científica. Laboratório de Bioinformática. Petrópolis, RJ, Brasil.Laboratório Nacional de Computação Científica. Grupo de Modelagem Molecular em Sistemas Biológicos. Petrópolis, RJ, Brasil.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 .engNature Publishing GroupAntiviral Agents / pharmacologyCOVID-19Drug DesignDrug Repositioning / methodsHumansInternetMolecular Docking Simulation / methodsPandemics SARS-CoV-2 / metabolism SARS-CoV-2 / pathogenicityPandemicsMetabolismPathogenicityComputational platforms and environmentsHigh-throughput screeningVirtual drug screeningStructure-based drug designSARS‑CoV‑2COVID-19Drug design and repurposing with DockThor‑VS web server focusing on SARS‑CoV‑2 therapeutic targets and their non‑synonym variantsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleinfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da FIOCRUZ (ARCA)instname:Fundação Oswaldo Cruz (FIOCRUZ)instacron:FIOCRUZLICENSElicense.txtlicense.txttext/plain; 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| dc.title.pt_BR.fl_str_mv |
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 |
| spellingShingle |
Drug design and repurposing with DockThor‑VS web server focusing on SARS‑CoV‑2 therapeutic targets and their non‑synonym variants Guedes, Isabella A. Antiviral Agents / pharmacology COVID-19 Drug Design Drug Repositioning / methods Humans Internet Molecular Docking Simulation / methods Pandemics SARS-CoV-2 / metabolism SARS-CoV-2 / pathogenicity Pandemics Metabolism Pathogenicity Computational platforms and environments High-throughput screening Virtual drug screening Structure-based drug design SARS‑CoV‑2 COVID-19 |
| 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 |
| author |
Guedes, Isabella A. |
| author_facet |
Guedes, Isabella A. Costa, Leon S. C. Santos, Karina B. dos 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_role |
author |
| author2 |
Costa, Leon S. C. Santos, Karina B. dos 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. |
| author2_role |
author author author author author author author author author author author author |
| dc.contributor.author.fl_str_mv |
Guedes, Isabella A. Costa, Leon S. C. Santos, Karina B. dos 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. |
| dc.subject.mesh.pt_BR.fl_str_mv |
Antiviral Agents / pharmacology COVID-19 Drug Design Drug Repositioning / methods Humans Internet Molecular Docking Simulation / methods Pandemics SARS-CoV-2 / metabolism SARS-CoV-2 / pathogenicity Pandemics Metabolism Pathogenicity |
| topic |
Antiviral Agents / pharmacology COVID-19 Drug Design Drug Repositioning / methods Humans Internet Molecular Docking Simulation / methods Pandemics SARS-CoV-2 / metabolism SARS-CoV-2 / pathogenicity Pandemics Metabolism Pathogenicity Computational platforms and environments High-throughput screening Virtual drug screening Structure-based drug design SARS‑CoV‑2 COVID-19 |
| dc.subject.en.pt_BR.fl_str_mv |
Computational platforms and environments High-throughput screening Virtual drug screening Structure-based drug design SARS‑CoV‑2 COVID-19 |
| description |
307634/2019-1 and 306894/2019-0/PCI-LNCC 307634/2019-1 and 306894/2019-0/PCI-LNCC E-26/010.001229/2015 and E-26/210.935/2019/Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro 307634/2019-1 and 306894/2019-0/Conselho Nacional de Desenvolvimento Científico e Tecnológico 307634/2019-1 and 306894/2019-0/Conselho Nacional de Desenvolvimento Científico e Tecnológico |
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2021 |
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2021 |
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2022-02-10T11:37:09Z |
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2022-02-10T11:37:09Z |
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GUEDES, Isabella A. et al. Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants. Scientifc Reports, v. 11, p. 1-20, Mar. 2021. |
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https://www.arca.fiocruz.br/handle/icict/51130 |
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2045-2322 |
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10.1038/s41598-021-84700-0 |
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GUEDES, Isabella A. et al. Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants. Scientifc Reports, v. 11, p. 1-20, Mar. 2021. 2045-2322 10.1038/s41598-021-84700-0 |
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Nature Publishing Group |
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Nature Publishing Group |
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