Chalcones and their B-aryl analogues as myeloperoxidase inhibitors: In silico, in vitro and ex vivo investigations

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.contributorUniversidade de São Paulo (USP)-
Autor(es): dc.contributorUniversidade Estadual de Londrina (UEL)-
Autor(es): dc.creatorSantos, Mariana Bastos dos [UNESP]-
Autor(es): dc.creatorCarvalho Marques, Beatriz [UNESP]-
Autor(es): dc.creatorMiranda Ayusso, Gabriela [UNESP]-
Autor(es): dc.creatorRocha Garcia, Mayara Aparecida [UNESP]-
Autor(es): dc.creatorChiquetto Paracatu, Luana [UNESP]-
Autor(es): dc.creatorPauli, Ivani-
Autor(es): dc.creatorSilva Bolzani, Vanderlan [UNESP]-
Autor(es): dc.creatorDefini Andricopulo, Adriano-
Autor(es): dc.creatorFarias Ximenes, Valdecir [UNESP]-
Autor(es): dc.creatorZeraik, Maria Luiza-
Autor(es): dc.creatorRegasini, Luis Octavio [UNESP]-
Data de aceite: dc.date.accessioned2022-02-22T00:50:19Z-
Data de disponibilização: dc.date.available2022-02-22T00:50:19Z-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-05-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.bioorg.2021.104773-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/207465-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/207465-
Descrição: dc.descriptionIn the present study, a series of chalcones and their B-aryl analogues were prepared and evaluate as inhibitors of myeloperoxidase (MPO) chlorinating activity, using in vitro and ex vivo assays. Among these, B-thiophenyl chalcone (analogue 9) demonstrated inhibition of in vitro and ex vivo MPO chlorinating activity, exhibiting IC50 value of 0.53 and 19.2 µM, respectively. Potent ex vivo MPO inhibitors 5, 8 and 9 were not toxic to human neutrophils at 50 µM, as well as displayed weak 2,2-diphenyl-1-pycrylhydrazyl radical (DPPH•) and hypochlorous acid (HOCl) scavenger abilities. Docking simulations indicated binding mode of MPO inhibitors, evidencing hydrogen bonds between the amino group at 4′position (ring A) of chalcones with Gln91, Asp94, and Hys95 MPO residues. In this regard, the efficacy and low toxicity promoted aminochalcones and arylic analogues to the rank of hit compounds in the search for new non-steroidal anti-inflammatory compounds.-
Descrição: dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)-
Descrição: dc.descriptionInstitute of Biosciences Humanities and Exact Sciences São Paulo State University (UNESP)-
Descrição: dc.descriptionDepartment of Chemistry Faculty of Sciences São Paulo State University (UNESP)-
Descrição: dc.descriptionPhysics Institute of São Carlos University of São Paulo-
Descrição: dc.descriptionDepartment of Organic Chemistry Institute of Chemistry São Paulo State University-
Descrição: dc.descriptionDepartment of Chemistry State University of Londrina (UEL)-
Descrição: dc.descriptionInstitute of Biosciences Humanities and Exact Sciences São Paulo State University (UNESP)-
Descrição: dc.descriptionDepartment of Chemistry Faculty of Sciences São Paulo State University (UNESP)-
Descrição: dc.descriptionDepartment of Organic Chemistry Institute of Chemistry São Paulo State University-
Idioma: dc.languageen-
Relação: dc.relationBioorganic Chemistry-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectChalcone-
Palavras-chave: dc.subjectIn silico-
Palavras-chave: dc.subjectIn vitro-
Palavras-chave: dc.subjectMyeloperoxidase (MPO)-
Palavras-chave: dc.subjectStructure-activity relationship (SAR)-
Título: dc.titleChalcones and their B-aryl analogues as myeloperoxidase inhibitors: In silico, in vitro and ex vivo investigations-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

Não existem arquivos associados a este item.