In vitro study of Hesperetin and Hesperidin as inhibitors of zika and chikungunya virus proteases

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MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.contributorForschungszentrum Jülich-
Autor(es): dc.contributorFederal University of Tocantins-
Autor(es): dc.contributorFACERES Medical School-
Autor(es): dc.contributorFaculdade de Medicina de São José do Rio Preto-FAMERP-
Autor(es): dc.contributorFederal University of Mato Grosso do Sul-
Autor(es): dc.contributorHeinrich-Heine-Universität Düsseldorf-
Autor(es): dc.contributorForchungszentrum Jülich-
Autor(es): dc.creatorEberle, Raphael J. [UNESP]-
Autor(es): dc.creatorOlivier, Danilo S.-
Autor(es): dc.creatorPacca, Carolina C. [UNESP]-
Autor(es): dc.creatorAvilla, Clarita M.S. [UNESP]-
Autor(es): dc.creatorNogueira, Mauricio L.-
Autor(es): dc.creatorAmaral, Marcos S.-
Autor(es): dc.creatorWillbold, Dieter-
Autor(es): dc.creatorArni, Raghuvir K. [UNESP]-
Autor(es): dc.creatorCoronado, Monika A. [UNESP]-
Data de aceite: dc.date.accessioned2022-02-22T00:50:17Z-
Data de disponibilização: dc.date.available2022-02-22T00:50:17Z-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-03-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1371/journal.pone.0246319-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/207450-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/207450-
Descrição: dc.descriptionThe potential outcome of flavivirus and alphavirus co-infections is worrisome due to the development of severe diseases. Hundreds of millions of people worldwide live under the risk of infections caused by viruses like chikungunya virus (CHIKV, genus Alphavirus), dengue virus (DENV, genus Flavivirus), and zika virus (ZIKV, genus Flavivirus). So far, neither any drug exists against the infection by a single virus, nor against co-infection. The results described in our study demonstrate the inhibitory potential of two flavonoids derived from citrus plants: Hesperetin (HST) against NS2B/NS3pro of ZIKV and nsP2pro of CHIKV and, Hesperidin (HSD) against nsP2pro of CHIKV. The flavonoids are noncompetitive inhibitors and the determined IC50 values are in low µM range for HST against ZIKV NS2B/NS3pro (12.6 ± 1.3 µM) and against CHIKV nsP2pro (2.5 ± 0.4 µM). The IC50 for HSD against CHIKV nsP2pro was 7.1 ± 1.1 µM. The calculated ligand efficiencies for HST were > 0.3, which reflect its potential to be used as a lead compound. Docking and molecular dynamics simulations display the effect of HST and HSD on the protease 3D models of CHIKV and ZIKV. Conformational changes after ligand binding and their effect on the substrate-binding pocket of the proteases were investigated. Additionally, MTT assays demonstrated a very low cytotoxicity of both the molecules. Based on our results, we assume that HST comprise a chemical structure that serves as a starting point molecule to develop a potent inhibitor to combat CHIKV and ZIKV co-infections by inhibiting the virus proteases.-
Descrição: dc.descriptionNational Institute of Biological Resources-
Descrição: dc.descriptionMultiuser Center for Biomolecular Innovation Departament of Physics Instituto de Biociências Letras e Ciências Exatas (Ibilce) Universidade Estadual Paulista (UNESP)-
Descrição: dc.descriptionInstitute of Biological Information Processing (IBI-7: Structural Biochemistry) Forschungszentrum Jülich-
Descrição: dc.descriptionFederal University of Tocantins-
Descrição: dc.descriptionInstituto de Biociências Letras e Ciências Exatas (Ibilce) Universidade Estadual Paulista (UNESP)-
Descrição: dc.descriptionFACERES Medical School-
Descrição: dc.descriptionFaculdade de Medicina de São José do Rio Preto-FAMERP-
Descrição: dc.descriptionInstitute of Physics Federal University of Mato Grosso do Sul-
Descrição: dc.descriptionInstitut für Physikalische Biologie Heinrich-Heine-Universität Düsseldorf-
Descrição: dc.descriptionJuStruct: Jülich Centre for Structural Biology Forchungszentrum Jülich-
Descrição: dc.descriptionMultiuser Center for Biomolecular Innovation Departament of Physics Instituto de Biociências Letras e Ciências Exatas (Ibilce) Universidade Estadual Paulista (UNESP)-
Descrição: dc.descriptionInstituto de Biociências Letras e Ciências Exatas (Ibilce) Universidade Estadual Paulista (UNESP)-
Idioma: dc.languageen-
Relação: dc.relationPLoS ONE-
???dc.source???: dc.sourceScopus-
Título: dc.titleIn vitro study of Hesperetin and Hesperidin as inhibitors of zika and chikungunya virus proteases-
Tipo de arquivo: dc.typelivro digital-
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