Cathepsin K inhibitors based on 2-amino-1,3,4-oxadiazole derivatives

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorGontijo, Talita B.-
Autor(es): dc.creatorLima, Patrícia S.-
Autor(es): dc.creatorIcimoto, Marcelo Y.-
Autor(es): dc.creatorNeves, Raquel Leão-
Autor(es): dc.creatorAlvarenga, Érika C. de-
Autor(es): dc.creatorCarmona, Adriana K.-
Autor(es): dc.creatorCastro, Alexandre A. de-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorSilva Júnior, Eufrânio N. da-
Autor(es): dc.creatorFreitas, Rossimiriam P. de-
Data de aceite: dc.date.accessioned2026-02-09T12:23:16Z-
Data de disponibilização: dc.date.available2026-02-09T12:23:16Z-
Data de envio: dc.date.issued2022-01-12-
Data de envio: dc.date.issued2022-01-12-
Data de envio: dc.date.issued2021-04-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/48822-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/abs/pii/S0045206821000389-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1160267-
Descrição: dc.descriptionTwo new series of hitherto unknown dipeptides, containing an electrophilic nitrile or a non-electrophilic 2-amino-1,3,4-oxadiazole moiety were synthesized and evaluated in vitro as Cathepsin K (Cat K) inhibitors. From 14 compounds obtained, the oxadiazole derivatives 10a, 10b, 10e, and 10g acted as enzymatic competitive inhibitors with Ki values between 2.13 and 7.33 µM. Molecular docking calculations were carried out and demonstrated that all inhibitors performed hydrogen bonds with residues from the enzyme active site, such as Asn18. The best inhibitors (10a, 10b, 10g) could also perform these bonds with Cys25, and 10a showed the most stabilizing interaction energy (−134.36 kcal mol−1) with the active cavity. For the first time, derivatives based in 2-amino-1,3,4-oxadiazole scaffolds were evaluated, and the results suggested that this core displays a remarkable potential as a building block for Cat K inhibitors.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceBioorganic Chemistry-
Palavras-chave: dc.subjectCathepsin K-
Palavras-chave: dc.subjectDipeptides-
Palavras-chave: dc.subject1,3,4-Oxadiazoles-
Título: dc.titleCathepsin K inhibitors based on 2-amino-1,3,4-oxadiazole derivatives-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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