Synthesis and in vitro evaluation of antimycobacterial activity of two palladium(II) complexes based on 5-alkyl-1,3,4-oxadiazol-2(3H)-thione derivatives

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Autor(es): dc.contributorUniversidade Federal de Uberlândia (UFU)-
Autor(es): dc.contributorUniversidade Federal de Mato Grosso-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorUniversidade Federal de Juiz de Fora-
Autor(es): dc.creatorSouza, Wesley Almeida-
Autor(es): dc.creatorDemarqui, Fernanda Manaia-
Autor(es): dc.creatorde Almeida, Angelina Maria-
Autor(es): dc.creatorSilva, Raphael Tristão Cruvinel-
Autor(es): dc.creatorAlves, Douglas Alexsander-
Autor(es): dc.creatorAraújo, Thaise Gonçalves-
Autor(es): dc.creatorResende, Jackson Antonio Lamounier Camargos-
Autor(es): dc.creatorPavan, Fernando Rogério-
Autor(es): dc.creatorSantos, Hélio Ferreira Dos-
Autor(es): dc.creatorde Almeida, Mauro Vieira-
Autor(es): dc.creatorGuerra, Wendell-
Data de aceite: dc.date.accessioned2025-08-21T22:19:21Z-
Data de disponibilização: dc.date.available2025-08-21T22:19:21Z-
Data de envio: dc.date.issued2023-03-02-
Data de envio: dc.date.issued2023-03-02-
Data de envio: dc.date.issued2022-12-14-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.molstruc.2022.133888-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/242155-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/242155-
Descrição: dc.descriptionIn this work, two palladium(II) complexes, namely, [Pd(L1)2(phen)] 1 and [Pd(L2)2(phen)] 2 (L1 = 5-heptyl-1,3,4-oxadiazole-2-(3H)-thione, L2 = 5-nonyl-1,3,4-oxadiazole-2-(3H)-thione and phen = 1,10-phenanthroline), were prepared and charactherized by conventional techniques. In both complexes, the spectral data indicated that L1 and L2 are coordinated to the metal in a monodentate manner through the sulfur atom (S−), while a phenanthroline molecule acting as a bidentate ligand completes the coordination sphere. This proposal was supported by DFT calculation of structures and NMR spectra. Subsequently, the free ligands and their metal complexes were tested in vitro against the human prostate cell lines PNT-2 (non-tumorigenic), LNCaP (androgen-sensitive prostate cancer) and PC-3 (castration-resistant prostate cancer), as well as in two human breast cancer cell lines, MCF7 (luminal) and MDA-MB231 (triple-negative). Regarding cytotoxicity, all compounds were considered inactive, since the IC50 values found were higher than 80 µM. The complexes were also evaluated for activity against Mycobacterium tuberculosis, and 1 showed good activity (MIC = 8.94 µg/mL), while 2 exhibited moderate to poor activity (MIC > 25.0 µg/mL), revealing that an increase in the aliphatic chain makes it less active. A conformation sampling was conducted for the complexes 1 and 2 using molecular dynamics simulation. The analysis provided a clear picture of the steric and electrostatic flexibility of these compounds, which is an important feature for multi-target drugs.-
Descrição: dc.descriptionInstituto de Química Universidade Federal de Uberlândia, Av. João Naves de Ávila, 2121, Campus Santa Mônica-
Descrição: dc.descriptionInstituto Ciências Exatas e da Terra Universidade Federal de Mato Grosso, MT-
Descrição: dc.descriptionFaculdade de Ciências Farmacêuticas Universidade Estadual Paulista, Campus Araraquara-
Descrição: dc.descriptionDepartamento de Química Universidade Federal de Juiz de Fora, Campus Martelos-
Descrição: dc.descriptionInstituto de Biotecnologia Universidade Federal de Uberlândia, MG-
Descrição: dc.descriptionFaculdade de Ciências Farmacêuticas Universidade Estadual Paulista, Campus Araraquara-
Idioma: dc.languageen-
Relação: dc.relationJournal of Molecular Structure-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subject1,3,4-oxadiazole-2-(3H)-thione, DFT-
Palavras-chave: dc.subjectCytotoxicity-
Palavras-chave: dc.subjectMycobacterium tuberculosis-
Palavras-chave: dc.subjectPalladium complexes-
Palavras-chave: dc.subjectTuberculosis-
Título: dc.titleSynthesis and in vitro evaluation of antimycobacterial activity of two palladium(II) complexes based on 5-alkyl-1,3,4-oxadiazol-2(3H)-thione derivatives-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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