Computational screening for potential drug candidates against SARS-CoV-2 main protease
| Autor(a) principal: | |
|---|---|
| Data de Publicação: | 2020 |
| 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/42414 |
Resumo: | Universidade Estadual do Sudoeste da Bahia. Departamento de Ciências Biológicas. Laboratório de Bioinformática e Química Computacional. Jeuié, BA, Brasil. |
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Andrade, Bruno SilvaGhosh, PreetamBarh, DebmalyaTiwari, SandeepSilva, Raner José SantanaSoares, Wagner Rodrigues de AssisMelo, Tarcisio SilvaFreitas, Andria dos SantosGrande, Patrícia GonzálezPalmeira, Lucas SousaAlcantara, Luiz Carlos JuniorGiovanetti, MartaGóes Neto, AristótelesAzevedo, Vasco Ariston de Carvalho2020-07-27T20:14:28Z2020-07-27T20:14:28Z2020ANDRADE, Bruno Silva et al. Computational screening for potential drug candidates against SARS-CoV-2 main protease. Preprints, p. 1-27, 2020.https://www.arca.fiocruz.br/handle/icict/4241410.20944/preprints202004.0003.v1engSARS-CoV-2ProteaseTriagem virtualFarmacopropárioInibidoresCompostos naturaisCOVID-19SARS-CoV-2ProteaseVirtual screeningPharmacophoreNatural compoundsCOVID-19BetacoronavirusComputational screening for potential drug candidates against SARS-CoV-2 main proteaseinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleUniversidade Estadual do Sudoeste da Bahia. Departamento de Ciências Biológicas. Laboratório de Bioinformática e Química Computacional. Jeuié, BA, Brasil.Virginia Commonwealth University. Department of Computer Science. Richmond, VA, USA.Centre for Genomics and AppliedCentre for Genomics and Applied Gene Technology. Institute of Integrative Omics and Applied Biotechnology (IIOAB), Purba Medinipur, India.Universidade Federal de Minas Gerais. Instituto de Ciências Biológicas. Departamento de Biologia Geral. Laboratório de Genética Celular e Molecular. Belo Horizonte, MG, Brasil.Universidade Estadual de Santa Cruz. Programa de Pós-graduação em Genética e Biologia Molecular. Ilhéus, BA, Brasil.Universidade Estadual do Sudoeste da Bahia. Departamento de Saúde II. Jequié, BA, Brasil.Universidade Estadual do Sudoeste da Bahia. Departamento de Ciências Biológicas. Laboratório de Bioinformática e Química Computacional. Jeuié, BA, Brasil.Universidade Estadual de Santa Cruz. Programa de Pós-graduação em Genética e Biologia Molecular. Ilhéus, BA, Brasil.Universidade Estadual de Santa Cruz. Programa de Pós-graduação em Genética e Biologia Molecular. Ilhéus, BA, Brasil.Universidade Estadual do Sudoeste da Bahia. Departamento de Ciências Biológicas. Laboratório de Bioinformática e Química Computacional. Jeuié, BA, Brasil.Fundação Oswaldo Cruz. Instituto Oswaldo Cruz. Laboratório de Flavivírus. Rio de Janeiro, RJ, Brasil.Universidade Federal de Minas Gerais. Instituto de Ciências Biológicas. Departamento de Biologia Geral. Laboratório de Genética Celular e Molecular. Belo Horizonte, MG, Brasil / Fundação Oswaldo Cruz. Instituto Oswaldo Cruz. Laboratório de Flavivírus. Rio de Janeiro, RJ, Brasil.Universidade Federal de Minas Gerais. Instituto de Ciências Biológicas. Departamento de Microbiologia. Laboratório de Biologia Molecular e Computacional de Fungos. Belo Horizonte, MG, Brasil.Universidade Federal de Minas Gerais. Instituto de Ciências Biológicas. Departamento de Biologia Geral. Laboratório de Genética Celular e Molecular. Belo Horizonte, MG, Brasil.Background: SARS-CoV-2 that are the causal agent of a current pandemic are enveloped, positive-sense, single-stranded RNA viruses of the Coronaviridae family. Proteases of SARS-CoV-2 are necessary for viral replication, structural assembly and pathogenicity. The ~33.8KDa Mpro protease of SARS-CoV-2 is a non-human homologue and highly conserved among several coronaviruses indicating Mpro could be a potential drug target for Coronaviruses.Methods: Here we performed computational ligand screening of four pharmacophores (OEW, Remdesivir, Hydroxycholoquine and N3) that are presumed to have positive effects against SARS-CoV-2 Mpro protease (6LU7) and also screened 50,000 molecules from the ZINC Database dataset against this protease target.Results: We found 40 pharmacophore-like structures of natural compounds from diverse chemical classes that exhibited better affinity of docking as compared to the known ligands. The 10 best selected ligands namely, ZINC1845382, ZINC1875405, ZINC2092396, ZINC2104424, ZINC44018332, ZINC2101723, ZINC2094526, ZINC2094304, ZINC2104482, ZINC3984030, and ZINC1531664, are mainly classified as β-carboline, Alkaloids and Polyflavonoids, and all of them displayed interactions with dyad CYS145 and HIS41 from the protease pocket in a similar way as with other known ligands.Conclusion: Our results suggest that these 10 molecules could be effective against SARS-CoV-2 protease and may be tested in vitro and in vivo to develop novel drugs against this virus.info:eu-repo/semantics/openAccessreponame:Repositório Institucional da FIOCRUZ (ARCA)instname:Fundação Oswaldo Cruz (FIOCRUZ)instacron:FIOCRUZLICENSElicense.txtlicense.txttext/plain; charset=utf-82991https://www.arca.fiocruz.br/bitstream/icict/42414/1/license.txt5a560609d32a3863062d77ff32785d58MD51ORIGINALLuizCarlos_AlcantaraJunior_etal_IOC_2020.pdfLuizCarlos_AlcantaraJunior_etal_IOC_2020.pdfapplication/pdf1388929https://www.arca.fiocruz.br/bitstream/icict/42414/2/LuizCarlos_AlcantaraJunior_etal_IOC_2020.pdf79c69271630955114b7f5f6a8025dc3fMD52TEXTLuizCarlos_AlcantaraJunior_etal_IOC_2020.pdf.txtLuizCarlos_AlcantaraJunior_etal_IOC_2020.pdf.txtExtracted texttext/plain55623https://www.arca.fiocruz.br/bitstream/icict/42414/3/LuizCarlos_AlcantaraJunior_etal_IOC_2020.pdf.txt8143bfad783c9089808599215ba4b9ceMD53icict/424142022-06-24 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| dc.title.pt_BR.fl_str_mv |
Computational screening for potential drug candidates against SARS-CoV-2 main protease |
| title |
Computational screening for potential drug candidates against SARS-CoV-2 main protease |
| spellingShingle |
Computational screening for potential drug candidates against SARS-CoV-2 main protease Andrade, Bruno Silva SARS-CoV-2 Protease Triagem virtual Farmacopropário Inibidores Compostos naturais COVID-19 SARS-CoV-2 Protease Virtual screening Pharmacophore Natural compounds COVID-19 Betacoronavirus |
| title_short |
Computational screening for potential drug candidates against SARS-CoV-2 main protease |
| title_full |
Computational screening for potential drug candidates against SARS-CoV-2 main protease |
| title_fullStr |
Computational screening for potential drug candidates against SARS-CoV-2 main protease |
| title_full_unstemmed |
Computational screening for potential drug candidates against SARS-CoV-2 main protease |
| title_sort |
Computational screening for potential drug candidates against SARS-CoV-2 main protease |
| author |
Andrade, Bruno Silva |
| author_facet |
Andrade, Bruno Silva Ghosh, Preetam Barh, Debmalya Tiwari, Sandeep Silva, Raner José Santana Soares, Wagner Rodrigues de Assis Melo, Tarcisio Silva Freitas, Andria dos Santos Grande, Patrícia González Palmeira, Lucas Sousa Alcantara, Luiz Carlos Junior Giovanetti, Marta Góes Neto, Aristóteles Azevedo, Vasco Ariston de Carvalho |
| author_role |
author |
| author2 |
Ghosh, Preetam Barh, Debmalya Tiwari, Sandeep Silva, Raner José Santana Soares, Wagner Rodrigues de Assis Melo, Tarcisio Silva Freitas, Andria dos Santos Grande, Patrícia González Palmeira, Lucas Sousa Alcantara, Luiz Carlos Junior Giovanetti, Marta Góes Neto, Aristóteles Azevedo, Vasco Ariston de Carvalho |
| author2_role |
author author author author author author author author author author author author author |
| dc.contributor.author.fl_str_mv |
Andrade, Bruno Silva Ghosh, Preetam Barh, Debmalya Tiwari, Sandeep Silva, Raner José Santana Soares, Wagner Rodrigues de Assis Melo, Tarcisio Silva Freitas, Andria dos Santos Grande, Patrícia González Palmeira, Lucas Sousa Alcantara, Luiz Carlos Junior Giovanetti, Marta Góes Neto, Aristóteles Azevedo, Vasco Ariston de Carvalho |
| dc.subject.other.pt_BR.fl_str_mv |
SARS-CoV-2 Protease Triagem virtual Farmacopropário Inibidores Compostos naturais COVID-19 |
| topic |
SARS-CoV-2 Protease Triagem virtual Farmacopropário Inibidores Compostos naturais COVID-19 SARS-CoV-2 Protease Virtual screening Pharmacophore Natural compounds COVID-19 Betacoronavirus |
| dc.subject.en.pt_BR.fl_str_mv |
SARS-CoV-2 Protease Virtual screening Pharmacophore Natural compounds COVID-19 |
| dc.subject.decs.pt_BR.fl_str_mv |
Betacoronavirus |
| description |
Universidade Estadual do Sudoeste da Bahia. Departamento de Ciências Biológicas. Laboratório de Bioinformática e Química Computacional. Jeuié, BA, Brasil. |
| publishDate |
2020 |
| dc.date.accessioned.fl_str_mv |
2020-07-27T20:14:28Z |
| dc.date.available.fl_str_mv |
2020-07-27T20:14:28Z |
| dc.date.issued.fl_str_mv |
2020 |
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info:eu-repo/semantics/publishedVersion |
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info:eu-repo/semantics/article |
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article |
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publishedVersion |
| dc.identifier.citation.fl_str_mv |
ANDRADE, Bruno Silva et al. Computational screening for potential drug candidates against SARS-CoV-2 main protease. Preprints, p. 1-27, 2020. |
| dc.identifier.uri.fl_str_mv |
https://www.arca.fiocruz.br/handle/icict/42414 |
| dc.identifier.doi.pt_BR.fl_str_mv |
10.20944/preprints202004.0003.v1 |
| identifier_str_mv |
ANDRADE, Bruno Silva et al. Computational screening for potential drug candidates against SARS-CoV-2 main protease. Preprints, p. 1-27, 2020. 10.20944/preprints202004.0003.v1 |
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https://www.arca.fiocruz.br/handle/icict/42414 |
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eng |
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eng |
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