Crystal design, antitumor activity and molecular docking of novel Palladium(II) and Gold(III) complexes with a Thiosemicarbazone ligand

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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 Computational Chemistry-
Autor(es): dc.contributorUniversity of Brasilia, Institute of Chemistry, Laboratory of Computational Chemistry-
Autor(es): dc.contributorUniversity of Brasilia, Faculty UnB Ceilândia, Multidisciplinary Laboratory of Human Health-
Autor(es): dc.contributorUniversity of Brasilia, Faculty UnB Ceilândia, Multidisciplinary Laboratory of Human Health-
Autor(es): dc.contributorUniversity of Brasilia, Institute of Chemistry, Laboratory of Inorganic Synthesis and Crystallography-
Autor(es): dc.creatorAlmeida, Carolane de Macêdo-
Autor(es): dc.creatorNascimento, Érica Cristina Moreno-
Autor(es): dc.creatorMartins, João Batista Lopes-
Autor(es): dc.creatorMota, Tales Henrique Andrade da-
Autor(es): dc.creatorOliveira, Diêgo Madureira de-
Autor(es): dc.creatorGatto, Claudia Cristina-
Data de aceite: dc.date.accessioned2024-10-23T15:21:11Z-
Data de disponibilização: dc.date.available2024-10-23T15:21:11Z-
Data de envio: dc.date.issued2024-07-15-
Data de envio: dc.date.issued2024-07-15-
Data de envio: dc.date.issued2023-07-14-
Fonte completa do material: dc.identifierhttp://repositorio2.unb.br/jspui/handle/10482/48852-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0001-8677-3239-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0001-9299-9410-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0002-6044-1954-
Fonte completa do material: dc.identifierhttps://orcid.org/0000-0002-3736-6861-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/880890-
Descrição: dc.descriptionThe 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.-
Descrição: dc.descriptionInstituto de Química (IQ)-
Descrição: dc.descriptionFaculdade UnB Ceilândia (FCE)-
Descrição: dc.descriptionColegiado de Bases Biológicas e da Saúde (FCE-BASES)-
Descrição: dc.descriptionPrograma de Pós-Graduação em Química-
Descrição: dc.descriptionPrograma de Pós-Graduação em Ciências e Tecnologias em Saúde-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Publicador: dc.publisherMDPI-
Direitos: dc.rightsAcesso Aberto-
Direitos: dc.rights© 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/).-
Palavras-chave: dc.subjectComplexos metálicos-
Palavras-chave: dc.subjectAtividade antitumoral-
Palavras-chave: dc.subjectTiossemicarbazona-
Palavras-chave: dc.subjectSuperfície de Hirshfeld-
Palavras-chave: dc.subjectDocking molecular-
Título: dc.titleCrystal design, antitumor activity and molecular docking of novel Palladium(II) and Gold(III) complexes with a Thiosemicarbazone ligand-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional – UNB

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