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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.
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.
Afiliação
  • Guedes IA; Grupo de Modelagem Molecular em Sistemas Biológicos (GMMSB), National Laboratory for Scientific Computing - LNCC, Petrópolis, RJ, Brazil.
  • Costa LSC; Grupo de Modelagem Molecular em Sistemas Biológicos (GMMSB), National Laboratory for Scientific Computing - LNCC, Petrópolis, RJ, Brazil.
  • Dos Santos KB; Grupo de Modelagem Molecular em Sistemas Biológicos (GMMSB), National Laboratory for Scientific Computing - LNCC, Petrópolis, RJ, Brazil.
  • Karl ALM; Grupo de Modelagem Molecular em Sistemas Biológicos (GMMSB), National Laboratory for Scientific Computing - LNCC, Petrópolis, RJ, Brazil.
  • Rocha GK; Instituto Federal Fluminense - IFF, Macaé, RJ, Brazil.
  • Teixeira IM; Grupo de Modelagem Molecular em Sistemas Biológicos (GMMSB), National Laboratory for Scientific Computing - LNCC, Petrópolis, RJ, Brazil.
  • Galheigo MM; Grupo de Modelagem Molecular em Sistemas Biológicos (GMMSB), National Laboratory for Scientific Computing - LNCC, Petrópolis, RJ, Brazil.
  • Medeiros V; Grupo de Modelagem Molecular em Sistemas Biológicos (GMMSB), National Laboratory for Scientific Computing - LNCC, Petrópolis, RJ, Brazil.
  • Krempser E; Fundação Oswaldo Cruz - Fiocruz, Rio de Janeiro, RJ, Brazil.
  • Custódio FL; Grupo de Modelagem Molecular em Sistemas Biológicos (GMMSB), National Laboratory for Scientific Computing - LNCC, Petrópolis, RJ, Brazil.
  • Barbosa HJC; Grupo de Modelagem Molecular em Sistemas Biológicos (GMMSB), National Laboratory for Scientific Computing - LNCC, Petrópolis, RJ, Brazil.
  • Nicolás MF; Laboratório de Bioinformática (Labinfo), National Laboratory for Scientific Computing - LNCC, Petrópolis, RJ, Brazil. marisa@lncc.br.
  • Dardenne LE; Grupo de Modelagem Molecular em Sistemas Biológicos (GMMSB), National Laboratory for Scientific Computing - LNCC, Petrópolis, RJ, Brazil. dardenne@lncc.br.
Sci Rep ; 11(1): 5543, 2021 03 10.
Article em En | MEDLINE | ID: mdl-33692377
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 .
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Desenho de Fármacos / Reposicionamento de Medicamentos / Tratamento Farmacológico da COVID-19 Limite: Humans Idioma: En Revista: Sci Rep Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Brasil País de publicação: Reino Unido
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Desenho de Fármacos / Reposicionamento de Medicamentos / Tratamento Farmacológico da COVID-19 Limite: Humans Idioma: En Revista: Sci Rep Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Brasil País de publicação: Reino Unido