Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants
| Autor: | Helio J. C. Barbosa, Marcelo M. Galheigo, Gregorio K. Rocha, Karina B. Santos, Leon S. C. Costa, Fabio L. Custodio, Eduardo Krempser, Vivian Medeiros, Laurent E. Dardenne, Isabella A. Guedes, Iury M. Teixeira, Ana Luiza Martins Karl, Marisa Fabiana Nicolás |
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| Rok vydání: | 2021 |
| Předmět: |
0301 basic medicine
Drug Web server Computer science Science media_common.quotation_subject 030106 microbiology Computational biology Virtual drug screening computer.software_genre Antiviral Agents Article 03 medical and health sciences Computational platforms and environments Humans Pandemics Repurposing media_common Internet Virtual screening Multidisciplinary SARS-CoV-2 business.industry High-throughput screening Drug Repositioning COVID-19 Drug Treatment Molecular Docking Simulation Drug repositioning 030104 developmental biology Drug development Drug Design Medicine The Internet Structure-based drug design business computer |
| Zdroj: | Scientific Reports, Vol 11, Iss 1, Pp 1-20 (2021) Scientific Reports |
| ISSN: | 2045-2322 |
| DOI: | 10.1038/s41598-021-84700-0 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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