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Please use this identifier to cite or link to this item: http://hdl.handle.net/1843/50042
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dc.creatorBruna Gomes Cassemiropt_BR
dc.creatorJefferson Samuel Santospt_BR
dc.creatorWillian Xerxes Coelho Oliveirapt_BR
dc.creatorElene Cristina Pereira Maiapt_BR
dc.creatorBreno Rodrigues Lamaghere Galvãopt_BR
dc.creatorWalace Doti do Pimpt_BR
dc.creatorPriscila Pereira Silva Caldeirapt_BR
dc.date.accessioned2023-02-14T19:58:06Z-
dc.date.available2023-02-14T19:58:06Z-
dc.date.issued2020-
dc.citation.volume34pt_BR
dc.citation.issue3pt_BR
dc.citation.spagee5425pt_BR
dc.identifier.doihttps://doi.org/10.1002/aoc.5425pt_BR
dc.identifier.issn1099-0739pt_BR
dc.identifier.urihttp://hdl.handle.net/1843/50042-
dc.description.resumoThis work describes a facile synthesis of 5,6-dimethyl-2-(pyridin-2-yl)-1-[(pyridin-2-yl)methyl]-1H-benzimidazole (dppb) and the preparation of a dinuclear copper(II) complex bearing this ligand in a ring-like conformation of formula [Cu(dppb)(acn)ClO4]2(ClO4)2·4acn (1), where acn represents acetonitrile. The crystal structure of the complex was determined by single-crystal X-ray diffraction experiment, which showed that dppb acts as a bridge in 1 due to its bidentate–monodentate μ-κ²NN′:κN″coordination mode, and the coordination sphere of each metal center is completed by one acn molecule and one perchlorate ion. The structure of dinuclear copper(II) complex is symmetric and the two square–pyramidal copper(II) centers are separated by 5.381(1) Å. The geometry optimization, electronic structure, and vibrational spectrum of the [Cu(dppb)(acn)ClO4]2²+ cation were calculated using the density functional theory method. The geometrical parameters obtained theoretically were remarkably similar to those observed in the crystal structure of 1 and the calculated vibrational frequencies are in satisfactory coherence with experimental data. In solution, the prepared complex can bind to DNA (Kb = 1.43 × 10<superscript "5"> M−¹) and inhibit the growth of a human chronic myelogenous leukemia cell line (K562) in a concentration-dependent manner; importantly, it is almost four times more active than the corresponding free benzimidazole.pt_BR
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológicopt_BR
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Geraispt_BR
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superiorpt_BR
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)pt_BR
dc.description.sponsorshipOutra Agênciapt_BR
dc.languageengpt_BR
dc.publisherUniversidade Federal de Minas Geraispt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentICX - DEPARTAMENTO DE QUÍMICApt_BR
dc.publisher.initialsUFMGpt_BR
dc.rightsAcesso Restritopt_BR
dc.subjectAntitumoral activitypt_BR
dc.subjectBenzimidazolept_BR
dc.subjectCopper(II)pt_BR
dc.subjectDFT studiespt_BR
dc.subject.otherComplexos metálicospt_BR
dc.subject.otherCobrept_BR
dc.subject.otherAgentes antineoplasicospt_BR
dc.subject.otherAcetonitrilapt_BR
dc.subject.otherLigantes (Bioquímica)pt_BR
dc.subject.otherCompostos orgânicospt_BR
dc.subject.otherCompostos aromáticospt_BR
dc.subject.otherCompostos heterocíclicospt_BR
dc.subject.otherRaios X Difraçãopt_BR
dc.subject.otherEspectros vibracionaispt_BR
dc.subject.otherEstrutura eletrônicapt_BR
dc.subject.otherLeucemia mielóide de fase crônicapt_BR
dc.subject.otherFuncionais de densidadept_BR
dc.titleDinuclear copper(II) complex with a benzimidazole derivative: crystal structure, theoretical calculations, and cytotoxic activitypt_BR
dc.typeArtigo de Periódicopt_BR
dc.url.externahttps://onlinelibrary.wiley.com/doi/10.1002/aoc.5425pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-4509-267Xpt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-0722-5352pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-2699-6232pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-4184-2437pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-0281-9592pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-9983-3840pt_BR
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