Synthesis, theoretical calculation and anticancer activity of 4,6-diacetylresorcinol-dithiocarbazates and their Copper(II) complexes

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorLima, Francielle Campos-
Autor(es): dc.creatorSó, Yuri Alves de Oliveira-
Autor(es): dc.creatorGargano, Ricardo-
Autor(es): dc.creatorFujimori, Mahmi-
Autor(es): dc.creatorFrança, Eduardo L.-
Autor(es): dc.creatorFrança, Adenilda C. Honorio-
Autor(es): dc.creatorGatto, Claudia Cristina-
Data de aceite: dc.date.accessioned2024-07-22T12:31:29Z-
Data de disponibilização: dc.date.available2024-07-22T12:31:29Z-
Data de envio: dc.date.issued2021-06-10-
Data de envio: dc.date.issued2021-06-10-
Data de envio: dc.date.issued2019-
Fonte completa do material: dc.identifierhttps://repositorio.unb.br/handle/10482/41151-
Fonte completa do material: dc.identifierhttps://doi.org/10.1016/j.molstruc.2020.128083-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/805602-
Descrição: dc.descriptionThe present work reports the synthesis and structural elucidation of two dithiocarbazate ligands derived from 4,6-diacetylresorcinol (H3L1) and (H3L2) and two Cu(II) complexes, [Cu(μ-HL1)]2 (1) and [Cu(μ-HL2)]2 (2). These compounds were studied by the Density Functional Theory with which it was possible to identify their lowest energy conformations. With the optimized configurations, the UV–vis, HOMO, LUMO and gap properties were determined and compared with the experimental data. Energy calculations for the compounds were useful to determine binding sites and predicting the reactivity of the compounds. The experiment ESI (+) - MS/MS revealed dinuclear structures of the complexes. The set of spectroscopic analysis agreed with the proposed theoretical structures. The antitumor activity and selectivity of free dithiocarbazates and their Cu(II) complexes were evaluated against MCF-7, PBMC and healthy cells. In all tests, a higher activity of the complexes over free ligands was observed, which agrees with the predicted theory.-
Descrição: dc.descriptionInstituto de Química (IQ)-
Publicador: dc.publisherElsevier B.V.-
Relação: dc.relationhttps://www.sciencedirect.com/science/article/abs/pii/S0022286020304087-
Direitos: dc.rightsAcesso Restrito-
Palavras-chave: dc.subjectComplexos de cobre (II)-
Palavras-chave: dc.subjectDitiocarbazatos-
Palavras-chave: dc.subject6-diacetilresorcinol-
Palavras-chave: dc.subjectTeoria do funcional da densidade (DFT)-
Palavras-chave: dc.subjectAtividade biológica-
Título: dc.titleSynthesis, theoretical calculation and anticancer activity of 4,6-diacetylresorcinol-dithiocarbazates and their Copper(II) complexes-
Aparece nas coleções:Repositório Institucional – UNB

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