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http://hdl.handle.net/1843/63638
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DC Field | Value | Language |
---|---|---|
dc.creator | Talita Bárbara Gontijo | pt_BR |
dc.creator | Patrícia da Silva Lima | pt_BR |
dc.creator | Marcelo Yudi Icimoto | pt_BR |
dc.creator | Raquel Leão Neves | pt_BR |
dc.creator | Érika Lorena Fonseca Costa de Alvarenga | pt_BR |
dc.creator | Adriana Karaoglanovic Carmona | pt_BR |
dc.creator | Alexandre Alves de Castro | pt_BR |
dc.creator | Teodorico de Castro Ramalho | pt_BR |
dc.creator | Eufrânio Nunes da Silva Júnior | pt_BR |
dc.creator | Rossimiriam Pereira de Freitas | pt_BR |
dc.date.accessioned | 2024-02-01T18:42:38Z | - |
dc.date.available | 2024-02-01T18:42:38Z | - |
dc.date.issued | 2021 | - |
dc.citation.volume | 109 | pt_BR |
dc.identifier.doi | https://doi.org/10.1016/j.bioorg.2021.104662 | pt_BR |
dc.identifier.issn | 0045-2068 | pt_BR |
dc.identifier.uri | http://hdl.handle.net/1843/63638 | - |
dc.description.resumo | Two 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. | pt_BR |
dc.description.sponsorship | CNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico | pt_BR |
dc.description.sponsorship | FAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais | pt_BR |
dc.language | eng | pt_BR |
dc.publisher | Universidade Federal de Minas Gerais | pt_BR |
dc.publisher.country | Brasil | pt_BR |
dc.publisher.department | ICX - DEPARTAMENTO DE QUÍMICA | pt_BR |
dc.publisher.initials | UFMG | pt_BR |
dc.relation.ispartof | Bioorganic Chemistry | pt_BR |
dc.rights | Acesso Restrito | pt_BR |
dc.subject | Cathepsin K | pt_BR |
dc.subject | Dipeptides | pt_BR |
dc.subject | 1,3,4-Oxadiazoles | pt_BR |
dc.subject.other | Química bioorgânica | pt_BR |
dc.subject.other | Inibidores enzimáticos | pt_BR |
dc.subject.other | Enzimas proteolíticas | pt_BR |
dc.subject.other | Peptídios - Síntese | pt_BR |
dc.title | Cathepsin K inhibitors based on 2-amino-1,3,4-oxadiazole derivatives | pt_BR |
dc.type | Artigo de Periódico | pt_BR |
dc.url.externa | https://www.sciencedirect.com/science/article/pii/S0045206821000389 | pt_BR |
dc.identifier.orcid | https://orcid.org/0000-0002-7038-8560 | pt_BR |
dc.identifier.orcid | https://orcid.org/0000-0002-0746-5279 | pt_BR |
dc.identifier.orcid | https://orcid.org/0000-0002-8898-6032 | pt_BR |
dc.identifier.orcid | https://orcid.org/0000-0002-9480-9761 | pt_BR |
dc.identifier.orcid | https://orcid.org/0000-0003-3311-5456 | pt_BR |
dc.identifier.orcid | https://orcid.org/0000-0003-1806-6270 | pt_BR |
dc.identifier.orcid | https://orcid.org/0000-0002-7324-1353 | pt_BR |
dc.identifier.orcid | https://orcid.org/0000-0003-1281-5453 | pt_BR |
dc.identifier.orcid | https://orcid.org/0000-0001-6974-3724 | pt_BR |
Appears in Collections: | Artigo de Periódico |
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