Atenção: Todas as denúncias são sigilosas e sua identidade será preservada.
Os campos nome e e-mail são de preenchimento opcional
Metadados | Descrição | Idioma |
---|---|---|
Autor(es): dc.creator | Lima, Francielle Campos | - |
Autor(es): dc.creator | Só, Yuri Alves de Oliveira | - |
Autor(es): dc.creator | Gargano, Ricardo | - |
Autor(es): dc.creator | Oliveira, Diêgo Madureira de | - |
Autor(es): dc.creator | Gatto, Claudia Cristina | - |
Data de aceite: dc.date.accessioned | 2024-07-22T11:34:57Z | - |
Data de disponibilização: dc.date.available | 2024-07-22T11:34:57Z | - |
Data de envio: dc.date.issued | 2021-09-20 | - |
Data de envio: dc.date.issued | 2021-09-20 | - |
Data de envio: dc.date.issued | 2021-08-05 | - |
Fonte completa do material: dc.identifier | https://repositorio.unb.br/handle/10482/42108 | - |
Fonte completa do material: dc.identifier | https://doi.org/10.1016/j.jinorgbio.2021.111559 | - |
Fonte: dc.identifier.uri | http://educapes.capes.gov.br/handle/capes/783962 | - |
Descrição: dc.description | 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. | - |
Descrição: dc.description | Instituto de Química (IQ) | - |
Publicador: dc.publisher | Elsevier Inc. | - |
Relação: dc.relation | https://www.sciencedirect.com/science/article/pii/S0162013421002063 | - |
Direitos: dc.rights | Acesso Restrito | - |
Palavras-chave: dc.subject | Complexos de níquel (II) | - |
Palavras-chave: dc.subject | Ditiocarbazatos | - |
Palavras-chave: dc.subject | Teoria do funcional da densidade (DFT) | - |
Título: dc.title | Structural, theoretical and biological activity of mono and binuclear nickel(II) complexes with symmetrical and asymmetrical 4,6-diacetylresorcinol-dithiocarbazate ligands | - |
Aparece nas coleções: | Repositório Institucional – UNB |
O Portal eduCAPES é oferecido ao usuário, condicionado à aceitação dos termos, condições e avisos contidos aqui e sem modificações. A CAPES poderá modificar o conteúdo ou formato deste site ou acabar com a sua operação ou suas ferramentas a seu critério único e sem aviso prévio. Ao acessar este portal, você, usuário pessoa física ou jurídica, se declara compreender e aceitar as condições aqui estabelecidas, da seguinte forma: