Título:	Structural design, anticancer evaluation, and molecular docking of newly synthesized ni(ii) complexes with ONS-donor Dithiocarbazate ligands
Autor(es):	Gatto, Claudia Cristina Cavalcante, Cássia de Queiroz Oliveira Lima, Francielle Campos Nascimento, Érica Cristina Moreno Martins, João Batista Lopes Santana, Brunna Letícia Oliveira Gualberto, Ana C. M. Silva, Fábio Pittella
ORCID:	https://orcid.org/0000-0002-3736-6861 https://orcid.org/0000-0003-1365-177X https://orcid.org/0000-0001-8677-3239 https://orcid.org/0000-0002-9644-7098
Afiliação do autor:	University of Brasilia, Institute of Chemistry, Laboratory of Inorganic Synthesis and Crystallography University of Brasilia, Institute of Chemistry, Laboratory of Inorganic Synthesis and Crystallography University of Brasilia, Institute of Chemistry, Laboratory of Inorganic Synthesis and Crystallography University of Brasilia, Institute of Chemistry, Laboratory of Computational Chemistry University of Brasilia, Institute of Chemistry, Laboratory of Computational Chemistry University of Brasilia, Faculty of Health Sciences and Medicine, Laboratory of Molecular Pathology of Cancer University of Brasilia, Faculty of Health Sciences and Medicine, Laboratory of Molecular Pathology of Cancer University of Brasilia, Faculty of Health Sciences and Medicine, Laboratory of Molecular Pathology of Cancer
Assunto:	Complexos de níquel (II) Ditiocarbazatos Estrutura cristalina Superfície de Hirshfeld Atividade anticâncer Acoplamento molecular
Data de publicação:	Jun-2024
Editora:	MDPI
Referência:	GATTO, 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.
Abstract:	The 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.
Unidade Acadêmica:	Instituto de Química (IQ) Faculdade de Ciências da Saúde (FS) Departamento de Farmácia (FS FAR)
Programa de pós-graduação:	Programa de Pós-Graduação em Química Programa de Pós-Graduação em Ciências Médicas
Licença:	© 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/).
DOI:	https://doi.org/10.3390/molecules29122759
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