Title:	Synthesis, theoretical calculation and anticancer activity of 4,6-diacetylresorcinol-dithiocarbazates and their Copper(II) complexes
Authors:	Lima, Francielle Campos Só, Yuri Alves de Oliveira Gargano, Ricardo Fujimori, Mahmi França, Eduardo L. França, Adenilda C. Honorio Gatto, Claudia Cristina
Assunto::	Complexos de cobre (II) Ditiocarbazatos 6-diacetilresorcinol Teoria do funcional da densidade (DFT) Atividade biológica
Issue Date:	2020
Publisher:	Elsevier B.V.
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.
Abstract:	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.
metadata.dc.description.unidade:	Instituto de Química (IQ)
DOI:	https://doi.org/10.1016/j.molstruc.2020.128083
metadata.dc.relation.publisherversion:	https://www.sciencedirect.com/science/article/abs/pii/S0022286020304087
Appears in Collections:	Artigos publicados em periódicos e afins

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