Structural design, anticancer evaluation, and molecular docking of newly synthesized ni(ii) complexes with ONS-donor Dithiocarbazate ligands

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Autor(es): dc.contributorUniversity of Brasilia, Institute of Chemistry, Laboratory of Inorganic Synthesis and Crystallography-
Autor(es): dc.contributorUniversity of Brasilia, Institute of Chemistry, Laboratory of Inorganic Synthesis and Crystallography-
Autor(es): dc.contributorUniversity of Brasilia, Institute of Chemistry, Laboratory of Inorganic Synthesis and Crystallography-
Autor(es): dc.contributorUniversity of Brasilia, Institute of Chemistry, Laboratory of Computational Chemistry-
Autor(es): dc.contributorUniversity of Brasilia, Institute of Chemistry, Laboratory of Computational Chemistry-
Autor(es): dc.contributorUniversity of Brasilia, Faculty of Health Sciences and Medicine, Laboratory of Molecular Pathology of Cancer-
Autor(es): dc.contributorUniversity of Brasilia, Faculty of Health Sciences and Medicine, Laboratory of Molecular Pathology of Cancer-
Autor(es): dc.contributorUniversity of Brasilia, Faculty of Health Sciences and Medicine, Laboratory of Molecular Pathology of Cancer-
Autor(es): dc.creatorGatto, Claudia Cristina-
Autor(es): dc.creatorCavalcante, Cássia de Queiroz Oliveira-
Autor(es): dc.creatorLima, Francielle Campos-
Autor(es): dc.creatorNascimento, Érica Cristina Moreno-
Autor(es): dc.creatorMartins, João Batista Lopes-
Autor(es): dc.creatorSantana, Brunna Letícia Oliveira-
Autor(es): dc.creatorGualberto, Ana C. M.-
Autor(es): dc.creatorSilva, Fábio Pittella-
Data de aceite: dc.date.accessioned2026-08-11T11:03:32Z-
Data de disponibilização: dc.date.available2026-08-11T11:03:32Z-
Data de envio: dc.date.issued2026-04-30-
Data de envio: dc.date.issued2026-04-30-
Data de envio: dc.date.issued2024-06-
Fonte completa do material: dc.identifierhttp://repositorio.unb.br/handle/10482/54323-
Fonte completa do material: dc.identifierhttps://doi.org/10.3390/molecules29122759-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0002-3736-6861-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0003-1365-177X-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0001-8677-3239-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0002-9644-7098-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1186901-
Descrição: dc.descriptionThe 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.-
Descrição: dc.descriptionInstituto de Química (IQ)-
Descrição: dc.descriptionFaculdade de Ciências da Saúde (FS)-
Descrição: dc.descriptionDepartamento de Farmácia (FS FAR)-
Descrição: dc.descriptionFaculdade de Medicina (FM)-
Descrição: dc.descriptionPrograma de Pós-Graduação em Química-
Descrição: dc.descriptionPrograma de Pós-Graduação em Ciências Médicas-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Publicador: dc.publisherMDPI-
Direitos: dc.rightsAcesso Aberto-
Direitos: dc.rights© 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/).-
Palavras-chave: dc.subjectComplexos de níquel (II)-
Palavras-chave: dc.subjectDitiocarbazatos-
Palavras-chave: dc.subjectEstrutura cristalina-
Palavras-chave: dc.subjectSuperfície de Hirshfeld-
Palavras-chave: dc.subjectAtividade anticâncer-
Palavras-chave: dc.subjectAcoplamento molecular-
Título: dc.titleStructural design, anticancer evaluation, and molecular docking of newly synthesized ni(ii) complexes with ONS-donor Dithiocarbazate ligands-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional – UNB

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