Structural, theoretical and biological activity of mono and binuclear nickel(II) complexes with symmetrical and asymmetrical 4,6-diacetylresorcinol-dithiocarbazate ligands

Lima, Francielle Campos; Só, Yuri Alves de Oliveira; Gargano, Ricardo; Oliveira, Diêgo Madureira de; Gatto, Claudia Cristina

Registro completo de metadados

Campo DC	Valor	Idioma
dc.contributor.author	Lima, Francielle Campos	-
dc.contributor.author	Só, Yuri Alves de Oliveira	-
dc.contributor.author	Gargano, Ricardo	-
dc.contributor.author	Oliveira, Diêgo Madureira de	-
dc.contributor.author	Gatto, Claudia Cristina	-
dc.date.accessioned	2021-09-20T11:58:55Z	-
dc.date.available	2021-09-20T11:58:55Z	-
dc.date.issued	2021-08-05	-
dc.identifier.citation	Structural, theoretical and biological activity of mono and binuclear nickel(II) complexes with symmetrical and asymmetrical 4,6-diacetylresorcinol-dithiocarbazate ligands. Journal of Inorganic Biochemistry, v. 224, 111559, nov. 2021. DOI: https://doi.org/10.1016/j.jinorgbio.2021.111559.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/42108	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Elsevier Inc.	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	Structural, theoretical and biological activity of mono and binuclear nickel(II) complexes with symmetrical and asymmetrical 4,6-diacetylresorcinol-dithiocarbazate ligands	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Complexos de níquel (II)	pt_BR
dc.subject.keyword	Ditiocarbazatos	pt_BR
dc.subject.keyword	Teoria do funcional da densidade (DFT)	pt_BR
dc.identifier.doi	https://doi.org/10.1016/j.jinorgbio.2021.111559	pt_BR
dc.relation.publisherversion	https://www.sciencedirect.com/science/article/pii/S0162013421002063	pt_BR
dc.description.abstract1	The present work reports the synthesis and a structural study of two novel dithiocarbazate, the 4,6-diacetylresorcinol-S-benzyldithiocarbazate (H3L1) and the 4,6-diacetylresorcinol-bis(S-benzyldithiocarbazate) (H4L2), and their Ni(II) complexes, [Ni(HL1)(Py)] (1) and [Ni2(L2)(PPh3)2] (2). Single crystal X-ray analyzes reveal mono and binuclear complexes and the metal centers with distorted square planar geometry. The analyses of the Hirshfeld surface and fingerprints plots revealed intermolecular contacts attributed to the H···H and C···H/H···C bonds. The Density Functional Theory (DFT), with the B3LYP functional and 6–311-G(d,p)/LanL2DZ basis sets, was employed to optimize the geometries of synthesized compounds. From the resulting geometries, the highest occupied and lowest unoccupied molecular orbital maps (HOMO-LUMO), orbital energy gap, electron localization function (ELF), electron density, natural bond orbital (NBO) analysis, and complexation of the ligands with Ni(II) were calculated supporting the experimental data. The ESI (+)-MS/MS data indicated the presence in solution of the characteristic fragmentation with the [H3L1]+ and [H4L2]+ molecular ions for the ligands. The pharmacological potential of the dithiocarbazate ligands and their Ni(II) complexes were evaluated in vitro against MDA-MB-231 human breast cancer cells. A remarkable cytotoxic activity was observed, more evident for free ligands than complexes at low concentrations; however, this latter showed a better dose–response pattern, being more attractive in terms of pharmacokinetics and therapeutic window.	pt_BR
dc.description.unidade	Instituto de Química (IQ)	pt_BR
Aparece nas coleções:	Artigos publicados em periódicos e afins