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

Lima, Francielle Campos; Só, Yuri Alves de Oliveira; Gargano, Ricardo; Fujimori, Mahmi; França, Eduardo L.; França, Adenilda C. Honorio; Gatto, Claudia Cristina

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Campo DC	Valor	Lengua/Idioma
dc.contributor.author	Lima, Francielle Campos	-
dc.contributor.author	Só, Yuri Alves de Oliveira	-
dc.contributor.author	Gargano, Ricardo	-
dc.contributor.author	Fujimori, Mahmi	-
dc.contributor.author	França, Eduardo L.	-
dc.contributor.author	França, Adenilda C. Honorio	-
dc.contributor.author	Gatto, Claudia Cristina	-
dc.date.accessioned	2021-06-10T18:06:24Z	-
dc.date.available	2021-06-10T18:06:24Z	-
dc.date.issued	2020	-
dc.identifier.citation	LIMA, 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.uri	https://repositorio.unb.br/handle/10482/41151	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Elsevier B.V.	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	Synthesis, theoretical calculation and anticancer activity of 4,6-diacetylresorcinol-dithiocarbazates and their Copper(II) complexes	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Complexos de cobre (II)	pt_BR
dc.subject.keyword	Ditiocarbazatos	pt_BR
dc.subject.keyword	6-diacetilresorcinol	pt_BR
dc.subject.keyword	Teoria do funcional da densidade (DFT)	pt_BR
dc.subject.keyword	Atividade biológica	pt_BR
dc.identifier.doi	https://doi.org/10.1016/j.molstruc.2020.128083	pt_BR
dc.relation.publisherversion	https://www.sciencedirect.com/science/article/abs/pii/S0022286020304087	pt_BR
dc.description.abstract1	The 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.unidade	Instituto de Química (IQ)	pt_BR
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