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dc.contributor.authorGatto, Claudia Cristina-
dc.contributor.authorCavalcante, Cássia de Queiroz Oliveira-
dc.contributor.authorLima, Francielle Campos-
dc.contributor.authorNascimento, Érica Cristina Moreno-
dc.contributor.authorMartins, João Batista Lopes-
dc.contributor.authorSantana, Brunna Letícia Oliveira-
dc.contributor.authorGualberto, Ana C. M.-
dc.contributor.authorSilva, Fábio Pittella-
dc.date.accessioned2026-04-30T11:18:56Z-
dc.date.available2026-04-30T11:18:56Z-
dc.date.issued2024-06-
dc.identifier.citationGATTO, Claudia C. et al. Structural design, anticancer evaluation, and molecular docking of newly synthesized ni(ii) complexes with ONS-donor Dithiocarbazate ligands. Molecules, [S. l.], v. 29, n. 12, 2759, 2024. DOI: https://doi.org/10.3390/molecules29122759. Disponível em: https://www.mdpi.com/1420-3049/29/12/2759. Acesso em: 24 abr. 2026.pt_BR
dc.identifier.urihttp://repositorio.unb.br/handle/10482/54323-
dc.language.isoengpt_BR
dc.publisherMDPIpt_BR
dc.rightsAcesso Abertopt_BR
dc.titleStructural design, anticancer evaluation, and molecular docking of newly synthesized ni(ii) complexes with ONS-donor Dithiocarbazate ligandspt_BR
dc.typeArtigopt_BR
dc.subject.keywordComplexos de níquel (II)pt_BR
dc.subject.keywordDitiocarbazatospt_BR
dc.subject.keywordEstrutura cristalinapt_BR
dc.subject.keywordSuperfície de Hirshfeldpt_BR
dc.subject.keywordAtividade anticâncerpt_BR
dc.subject.keywordAcoplamento molecularpt_BR
dc.rights.license© 2024 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/).pt_BR
dc.identifier.doihttps://doi.org/10.3390/molecules29122759pt_BR
dc.description.abstract1The current article reports the investigation of three new Ni(II) complexes with ONS-donor dithiocarbazate ligands: [Ni(L1)PPh3] (1), [Ni(L2)PPh3] (2), and [Ni(L2)Py] (3). Single-crystal X-ray analyses revealed mononuclear complexes with a distorted square planar geometry and the metal centers coordinated with a doubly deprotonated dithiocarbazate ligand and coligand pyridine or triphenylphosphine. The non-covalent interactions were investigated by the Hirshfeld surface and the results revealed that the strongest interactions were π⋅⋅⋅π stacking interactions and non-classical hydrogen bonds C–H···H and C–H···N. Physicochemical and spectroscopic methods indicate the same structures in the solid state and solution. The toxicity effects of the free ligands and Ni(II) complexes were tested on the human breast cancer cell line MCF-7 and non-malignant breast epithelial cell line MCF-10A. The half-maximal inhibitory concentration (IC50) values, indicating that the compounds were potent in inhibiting cell growth, were obtained for both cell lines at three distinct time points. While inhibitory effects were evident in both malignant and non-malignant cells, all three complexes demonstrated lower IC50 values for malignant breast cell lines than their non-malignant counterparts, suggesting a stronger impact on cancerous cell lines. Furthermore, molecular docking studies were performed showing the complex (2) as a promising candidate for further therapeutic exploration.pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-3736-6861pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-1365-177Xpt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-8677-3239pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-9644-7098pt_BR
dc.contributor.affiliationUniversity of Brasilia, Institute of Chemistry, Laboratory of Inorganic Synthesis and Crystallographypt_BR
dc.contributor.affiliationUniversity of Brasilia, Institute of Chemistry, Laboratory of Inorganic Synthesis and Crystallographypt_BR
dc.contributor.affiliationUniversity of Brasilia, Institute of Chemistry, Laboratory of Inorganic Synthesis and Crystallographypt_BR
dc.contributor.affiliationUniversity of Brasilia, Institute of Chemistry, Laboratory of Computational Chemistrypt_BR
dc.contributor.affiliationUniversity of Brasilia, Institute of Chemistry, Laboratory of Computational Chemistrypt_BR
dc.contributor.affiliationUniversity of Brasilia, Faculty of Health Sciences and Medicine, Laboratory of Molecular Pathology of Cancerpt_BR
dc.contributor.affiliationUniversity of Brasilia, Faculty of Health Sciences and Medicine, Laboratory of Molecular Pathology of Cancerpt_BR
dc.contributor.affiliationUniversity of Brasilia, Faculty of Health Sciences and Medicine, Laboratory of Molecular Pathology of Cancerpt_BR
dc.description.unidadeInstituto de Química (IQ)pt_BR
dc.description.unidadeFaculdade de Ciências da Saúde (FS)pt_BR
dc.description.unidadeDepartamento de Farmácia (FS FAR)pt_BR
dc.description.cursoFaculdade de Medicina (FM)pt_BR
dc.description.ppgPrograma de Pós-Graduação em Químicapt_BR
dc.description.ppgPrograma de Pós-Graduação em Ciências Médicaspt_BR
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