Titre:	Crystal design, antitumor activity and molecular docking of novel Palladium(II) and Gold(III) complexes with a Thiosemicarbazone ligand
Auteur(s):	Almeida, Carolane de Macêdo Nascimento, Érica Cristina Moreno Martins, João Batista Lopes Mota, Tales Henrique Andrade da Oliveira, Diêgo Madureira de Gatto, Claudia Cristina
metadata.dc.identifier.orcid:	https://orcid.org/0000-0001-8677-3239 https://orcid.org/0000-0001-9299-9410 https://orcid.org/0000-0002-6044-1954 https://orcid.org/0000-0002-3736-6861
metadata.dc.contributor.affiliation:	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 UnB Ceilândia, Multidisciplinary Laboratory of Human Health University of Brasilia, Faculty UnB Ceilândia, Multidisciplinary Laboratory of Human Health University of Brasilia, Institute of Chemistry, Laboratory of Inorganic Synthesis and Crystallography
Assunto::	Complexos metálicos Atividade antitumoral Tiossemicarbazona Superfície de Hirshfeld Docking molecular
Date de publication:	14-jui-2023
Editeur:	MDPI
Référence bibliographique:	ALMEIDA, Carolane M. et al. Crystal design, antitumor activity and molecular docking of novel Palladium(II) and Gold(III) complexes with a Thiosemicarbazone ligand. International Journal of Molecular Sciences, [S. l.], v. 24, n. 14, 11442, 2023.
Abstract:	The current research describes the synthesis and characterization of 2-acetylpyridine N(4)-cyclohexyl-thiosemicarbazone ligand (HL) and their two metal complexes, [Au(L)Cl][AuCl2] (1) and [Pd(L)Cl]·DMF (2). The molecular structures of the compounds were determined by physicochemical and spectroscopic methods. Single crystal X-ray diffraction was employed in the structural elucidation of the new complexes. The complexes showed a square planar geometry to the metal center Au(III) and Pd(II), coordinated with a thiosemicarbazone molecule by the NNS-donor system and a chloride ion. Complex (1) also shows the [AuCl2 ] − counter-ion in the asymmetric unit, and complex (2) has one DMF solvent molecule. These molecules play a key role in the formation of supramolecular structures due to different interactions. Noncovalent interactions were investigated through the 3D Hirshfeld surface by the dnorm function and the 2D fingerprint plots. The biological activity of the compounds was evaluated in vitro against the human glioma U251 cells. The cytotoxicity results revealed great antitumor activity in complex (1) compared with complex (2) and the free ligand. Molecular docking simulations were used to predict interactions and properties with selected proteins and DNA of the synthesized compounds.
metadata.dc.description.unidade:	Instituto de Química (IQ) Faculdade UnB Ceilândia (FCE) Colegiado de Bases Biológicas e da Saúde (FCE-BASES)
metadata.dc.description.ppg:	Programa de Pós-Graduação em Química Programa de Pós-Graduação em Ciências e Tecnologias em Saúde
Licença::	© 2023 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/).
Collection(s) :	Artigos publicados em periódicos e afins

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