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

Detalhes bibliográficos
Autor(a) principal: Almeida, Carolane de Macêdo
Data de Publicação: 2023
Outros Autores: Nascimento, Érica Cristina Moreno, Martins, João Batista Lopes, Mota, Tales Henrique Andrade da, Oliveira, Diêgo Madureira de, Gatto, Claudia Cristina
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UnB
Texto Completo: http://repositorio2.unb.br/jspui/handle/10482/48852
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
Resumo: 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.
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spelling Crystal design, antitumor activity and molecular docking of novel Palladium(II) and Gold(III) complexes with a Thiosemicarbazone ligandComplexos metálicosAtividade antitumoralTiossemicarbazonaSuperfície de HirshfeldDocking molecularThe 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.Instituto de Química (IQ)Faculdade UnB Ceilândia (FCE)Colegiado de Bases Biológicas e da Saúde (FCE-BASES)Programa de Pós-Graduação em QuímicaPrograma de Pós-Graduação em Ciências e Tecnologias em SaúdeMDPIUniversity of Brasilia, Institute of Chemistry, Laboratory of Inorganic Synthesis and CrystallographyUniversity of Brasilia, Institute of Chemistry, Laboratory of Computational ChemistryUniversity of Brasilia, Institute of Chemistry, Laboratory of Computational ChemistryUniversity of Brasilia, Faculty UnB Ceilândia, Multidisciplinary Laboratory of Human HealthUniversity of Brasilia, Faculty UnB Ceilândia, Multidisciplinary Laboratory of Human HealthUniversity of Brasilia, Institute of Chemistry, Laboratory of Inorganic Synthesis and CrystallographyAlmeida, Carolane de MacêdoNascimento, Érica Cristina MorenoMartins, João Batista LopesMota, Tales Henrique Andrade daOliveira, Diêgo Madureira deGatto, Claudia Cristina2024-07-15T15:38:55Z2024-07-15T15:38:55Z2023-07-14info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfALMEIDA, 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.http://repositorio2.unb.br/jspui/handle/10482/48852https://orcid.org/0000-0001-8677-3239https://orcid.org/0000-0001-9299-9410https://orcid.org/0000-0002-6044-1954https://orcid.org/0000-0002-3736-6861eng© 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/).info:eu-repo/semantics/openAccessreponame:Repositório Institucional da UnBinstname:Universidade de Brasília (UnB)instacron:UNB2024-07-15T15:42:48Zoai:repositorio.unb.br:10482/48852Repositório InstitucionalPUBhttps://repositorio.unb.br/oai/requestrepositorio@unb.bropendoar:2024-07-15T15:42:48Repositório Institucional da UnB - Universidade de Brasília (UnB)false
dc.title.none.fl_str_mv Crystal design, antitumor activity and molecular docking of novel Palladium(II) and Gold(III) complexes with a Thiosemicarbazone ligand
title Crystal design, antitumor activity and molecular docking of novel Palladium(II) and Gold(III) complexes with a Thiosemicarbazone ligand
spellingShingle Crystal design, antitumor activity and molecular docking of novel Palladium(II) and Gold(III) complexes with a Thiosemicarbazone ligand
Almeida, Carolane de Macêdo
Complexos metálicos
Atividade antitumoral
Tiossemicarbazona
Superfície de Hirshfeld
Docking molecular
title_short Crystal design, antitumor activity and molecular docking of novel Palladium(II) and Gold(III) complexes with a Thiosemicarbazone ligand
title_full Crystal design, antitumor activity and molecular docking of novel Palladium(II) and Gold(III) complexes with a Thiosemicarbazone ligand
title_fullStr Crystal design, antitumor activity and molecular docking of novel Palladium(II) and Gold(III) complexes with a Thiosemicarbazone ligand
title_full_unstemmed Crystal design, antitumor activity and molecular docking of novel Palladium(II) and Gold(III) complexes with a Thiosemicarbazone ligand
title_sort Crystal design, antitumor activity and molecular docking of novel Palladium(II) and Gold(III) complexes with a Thiosemicarbazone ligand
author Almeida, Carolane de Macêdo
author_facet Almeida, Carolane de Macêdo
Nascimento, Érica Cristina Moreno
Martins, João Batista Lopes
Mota, Tales Henrique Andrade da
Oliveira, Diêgo Madureira de
Gatto, Claudia Cristina
author_role author
author2 Nascimento, Érica Cristina Moreno
Martins, João Batista Lopes
Mota, Tales Henrique Andrade da
Oliveira, Diêgo Madureira de
Gatto, Claudia Cristina
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv 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
dc.contributor.author.fl_str_mv Almeida, Carolane de Macêdo
Nascimento, Érica Cristina Moreno
Martins, João Batista Lopes
Mota, Tales Henrique Andrade da
Oliveira, Diêgo Madureira de
Gatto, Claudia Cristina
dc.subject.por.fl_str_mv Complexos metálicos
Atividade antitumoral
Tiossemicarbazona
Superfície de Hirshfeld
Docking molecular
topic Complexos metálicos
Atividade antitumoral
Tiossemicarbazona
Superfície de Hirshfeld
Docking molecular
description 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.
publishDate 2023
dc.date.none.fl_str_mv 2023-07-14
2024-07-15T15:38:55Z
2024-07-15T15:38:55Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv 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.
http://repositorio2.unb.br/jspui/handle/10482/48852
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
identifier_str_mv 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.
url http://repositorio2.unb.br/jspui/handle/10482/48852
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
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
dc.source.none.fl_str_mv reponame:Repositório Institucional da UnB
instname:Universidade de Brasília (UnB)
instacron:UNB
instname_str Universidade de Brasília (UnB)
instacron_str UNB
institution UNB
reponame_str Repositório Institucional da UnB
collection Repositório Institucional da UnB
repository.name.fl_str_mv Repositório Institucional da UnB - Universidade de Brasília (UnB)
repository.mail.fl_str_mv repositorio@unb.br
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