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Universidade de Brasília
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dc.contributor.authorLima, Francielle Campos-
dc.contributor.authorSó, Yuri Alves de Oliveira-
dc.contributor.authorGargano, Ricardo-
dc.contributor.authorFujimori, Mahmi-
dc.contributor.authorFrança, Eduardo L.-
dc.contributor.authorFrança, Adenilda C. Honorio-
dc.contributor.authorGatto, Claudia Cristina-
dc.date.accessioned2021-06-10T18:06:24Z-
dc.date.available2021-06-10T18:06:24Z-
dc.date.issued2020-
dc.identifier.citationLIMA, Francielle C. et al. Synthesis, theoretical calculation and anticancer activity of 4,6-diacetylresorcinol-dithiocarbazates and their Copper(II) complexes. Journal of Molecular Structure, v. 1212, 128083, 2020. DOI: https://doi.org/10.1016/j.molstruc.2020.128083.pt_BR
dc.identifier.urihttps://repositorio.unb.br/handle/10482/41151-
dc.language.isoInglêspt_BR
dc.publisherElsevier B.V.pt_BR
dc.rightsAcesso Restritopt_BR
dc.titleSynthesis, theoretical calculation and anticancer activity of 4,6-diacetylresorcinol-dithiocarbazates and their Copper(II) complexespt_BR
dc.typeArtigopt_BR
dc.subject.keywordComplexos de cobre (II)pt_BR
dc.subject.keywordDitiocarbazatospt_BR
dc.subject.keyword6-diacetilresorcinolpt_BR
dc.subject.keywordTeoria do funcional da densidade (DFT)pt_BR
dc.subject.keywordAtividade biológicapt_BR
dc.identifier.doihttps://doi.org/10.1016/j.molstruc.2020.128083pt_BR
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/abs/pii/S0022286020304087pt_BR
dc.description.abstract1The 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.pt_BR
dc.description.unidadeInstituto de Química (IQ)pt_BR
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