Título:	Dithiocarbazate ligands and their Ni(II) complexes with potential biological activity : structural, antitumor and molecular docking study
Autor(es):	Cavalcante, Cássia de Queiroz Oliveira Mota, Tales H. A. da Oliveira, Diêgo Madureira de Nascimento, Érica Cristina Moreno Martins, João Batista Lopes Pittella-Silva, Fabio Gatto, Claudia Cristina
Afiliação do autor:	University of Brasília, Institute of Chemistry, Laboratory of Inorganic Synthesis and Crystallography University of Brasília, Faculdade UnB Ceilândia, Multidisciplinary Laboratory of Human Health University of Brasília, Faculdade UnB Ceilândia, Multidisciplinary Laboratory of Human Health University of Brasília, Institute of Chemistry, Laboratory of Computational Chemistry University of Brasília, Institute of Chemistry, Laboratory of Computational Chemistry University of Brasília, Faculty of Health Sciences and Medicine, Laboratory of Molecular Cancer Pathology, University of Brasília, Institute of Chemistry, Laboratory of Inorganic Synthesis and Crystallography
Assunto:	Complexos de níquel (II) Ditiocarbazatos Espectrometria de massa Superfície de Hirshfeld Atividade antitumoral
Data de publicação:	7-Mar-2023
Editora:	Frontiers
Referência:	CAVALCANTE, Cássia de Q. O. et al. Dithiocarbazate ligands and their Ni(II) complexes with potential biological activity: structural, antitumor and molecular docking study. Frontiers in Molecular Biosciences, v. 10, 2023. DOI: https://doi.org/10.3389. /fmolb.2023.1146820. Disponível em: https://www.frontiersin.org/articles/10.3389/fmolb.2023.1146820/full. Acesso em: 09 out. 2023.
Abstract:	n the search for new metal complexes with antitumor potential, two dithiocarbazate ligands derived from 1,1,1-trifluoro-2,4-pentanedione (H 2 L 1) and (H2 L2 ) and four Ni(II) complexes, [Ni(L 1 )PPh3 ] (1), [Ni(L 1)Py] (2), [Ni(L2)PPh 3](3), and [Ni(L 2 )Py] (4), were successfully synthesized and investigated by physical-chemistry and spectroscopic methods. The crystal structure of the H2 L 1 and the Ni(II) complexes has been elucidated by single-crystal X-ray diffraction. The obtained structure from H 2 L 1 confirms the cyclization reaction and formation of the pyrazoline derivative. The results showed square planar geometry to the metal centers, in which dithiocarbazates coordinated by the ONS donor system and a triphenylphosphine or pyridine molecule complete the coordination sphere. Hirshfeld surface analysis by dnorm function was investigated and showed π–π stacking interactions upon the molecular packing of H 2 L1 and non-classical hydrogen bonds for all compounds. Fingerprint plots showed the main interactions attributed to H·H C·H, O·H, Br·H, and F·H, with contacts contributing between 1.9% and 38.2%. The mass spectrometry data indicated the presence of molecular ions [M + H] + and characteristic fragmentations of the compounds, which indicated the same behavior of the compounds in solution and solid state. Molecular docking simulations were studied to evaluate the properties and interactions of the free dithiocarbazates and their Ni(II) complexes with selected proteins and DNA. These results were supported by in vitro cytotoxicity assays against four cancer cell lines, showing that the synthesized metal complexes display promising biological activity.
Unidade Acadêmica:	Faculdade de Ciências da Saúde (FS) Departamento de Farmácia (FS FAR) Instituto de Química (IQ) Faculdade UnB Ceilândia (FCE)
Licença:	© 2023 Cavalcante, da Mota, de Oliveira, Nascimento, Martins, Pittella-Silva and Gatto. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
DOI:	https://doi.org/10.3389/fmolb.2023.1146820
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