A proteomics-MM/PBSA dual approach for the analysis of SARS-CoV-2 main protease substrate peptide specificity

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dc.contributorLab. de Toxinologia Aplicadapt_BR
dc.contributorCeTICS - Centro de Toxinas, Resposta-imune e Sinalização Celularpt_BR
dc.contributor.authorGallo, Gloriapt_BR
dc.contributor.authorBarcick, Uillapt_BR
dc.contributor.authorCoelho, Camilapt_BR
dc.contributor.authorSalardani, Murilopt_BR
dc.contributor.authorCamacho, Maurício F.pt_BR
dc.contributor.authorCajado-Carvalho, Danielapt_BR
dc.contributor.authorLoures, Flávio V.pt_BR
dc.contributor.authorSerrano, Solange Maria de Toledopt_BR
dc.contributor.authorHardy, Leonpt_BR
dc.contributor.authorZelanis, Andrépt_BR
dc.contributor.authorWürtele, Martinpt_BR
dc.date.accessioned2022-06-02T15:18:02Z-
dc.date.available2022-06-02T15:18:02Z-
dc.date.issued2022pt_BR
dc.identifier.citationGallo G, Barcick U, Coelho C, Salardani M, Camacho MF., Cajado-Carvalho D, et al. A proteomics-MM/PBSA dual approach for the analysis of SARS-CoV-2 main protease substrate peptide specificity. Peptides. 2022 May;in press:170814. doi:10.1016/j.peptides.2022.170814.pt_BR
dc.identifier.urihttps://repositorio.butantan.gov.br/handle/butantan/4377-
dc.description.abstractThe main protease Mpro of SARS-CoV-2 is a well-studied major drug target. Additionally, it has been linked to this virus’ pathogenicity, possibly through off-target effects. It is also an interesting diagnostic target. To obtain more data on possible substrates as well as to assess the enzyme’s primary specificity a two-step approach was introduced. First, Terminal Amine Isobaric Labeling of Substrates (TAILS) was employed to identify novel Mpro cleavage sites in a mouse lung proteome library. In a second step, using a structural homology model, the MM/PBSA variant MM/GBSA (Molecular Mechanics Poisson-Boltzmann/Generalized Born Surface Area) free binding energy calculations were carried out to determine relevant interacting amino acids. As a result, 58 unique cleavage sites were detected, including six that displayed glutamine at the P1 position. Furthermore, modeling results indicated that Mpro has a far higher potential promiscuity towards substrates than expected. The combination of proteomics and MM/PBSA modeling analysis can thus be useful for elucidating the specificity of Mpro, and thus open novel perspectives for the development of future peptidomimetic drugs against COVID-19, as well as diagnostic tools.pt_BR
dc.description.sponsorship(FAPESP) Fundação de Amparo à Pesquisa do Estado de São Paulopt_BR
dc.description.sponsorship(FINEP) Financiadora de Estudos e Projetospt_BR
dc.format.extent170814pt_BR
dc.language.isoEnglishpt_BR
dc.relation.ispartofPeptidespt_BR
dc.rightsRestricted accesspt_BR
dc.titleA proteomics-MM/PBSA dual approach for the analysis of SARS-CoV-2 main protease substrate peptide specificitypt_BR
dc.typeArticlept_BR
dc.identifier.doi10.1016/j.peptides.2022.170814pt_BR
dc.identifier.urlhttps://doi.org/10.1016/j.peptides.2022.170814pt_BR
dc.contributor.external(UNIFESP) Universidade Federal de São Paulopt_BR
dc.contributor.externalUniversity of South Floridapt_BR
dc.subject.keywordproteomicspt_BR
dc.subject.keywordTAILSpt_BR
dc.subject.keywordfree energy calculationspt_BR
dc.subject.keywordMM/PBSApt_BR
dc.subject.keywordCOVID-19pt_BR
dc.subject.keywordmain proteasept_BR
dc.relation.ispartofabbreviatedPeptidespt_BR
dc.identifier.citationabntin press, 170814, maio. 2022pt_BR
dc.identifier.citationvancouver2022 May;in press:170814pt_BR
dc.contributor.butantanCajado-Carvalho, Daniela|:Técnico|:Lab. de Toxinologia Aplicada:CeTICS - Centro de Toxinas, Resposta-imune e Sinalização Celularpt_BR
dc.contributor.butantanSerrano, Solange Maria de Toledo|:Pesquisador:Docente permanente PPGTox|:Lab. de Toxinologia Aplicada:CeTICS - Centro de Toxinas, Resposta-imune e Sinalização Celularpt_BR
dc.sponsorship.butantan(FAPESP) Fundação de Amparo à Pesquisa do Estado de São Paulo¦¦2011/50963-4pt_BR
dc.sponsorship.butantan(FAPESP) Fundação de Amparo à Pesquisa do Estado de São Paulo¦¦2019/07282-8pt_BR
dc.sponsorship.butantan(FAPESP) Fundação de Amparo à Pesquisa do Estado de São Paulo¦¦2013/07467-1pt_BR
dc.sponsorship.butantan(FINEP) Financiadora de Estudos e Projetos¦¦04.11.0043.06pt_BR
dc.sponsorship.butantan(FINEP) Financiadora de Estudos e Projetos¦¦04.16.0054.02pt_BR
dc.identifier.bvsccBR78.1pt_BR
dc.identifier.bvsdbIBProdpt_BR
dc.description.dbindexedYespt_BR
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