Dinuclear copper(II) complex with a benzimidazole derivative: crystal structure, theoretical calculations, and cytotoxic activity

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dc.creatorBruna Gomes Cassemiro
dc.creatorJefferson Samuel Santos
dc.creatorWillian Xerxes Coelho Oliveira
dc.creatorElene Cristina Pereira Maia
dc.creatorBreno Rodrigues Lamaghere Galvão
dc.creatorWalace Doti do Pim
dc.creatorPriscila Pereira Silva Caldeira
dc.date.accessioned2023-02-14T19:58:06Z
dc.date.accessioned2025-09-09T00:33:33Z
dc.date.available2023-02-14T19:58:06Z
dc.date.issued2020
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)
dc.description.sponsorshipOutra Agência
dc.identifier.doihttps://doi.org/10.1002/aoc.5425
dc.identifier.issn1099-0739
dc.identifier.urihttps://hdl.handle.net/1843/50042
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.rightsAcesso Restrito
dc.subjectComplexos metálicos
dc.subjectCobre
dc.subjectAgentes antineoplasicos
dc.subjectAcetonitrila
dc.subjectLigantes (Bioquímica)
dc.subjectCompostos orgânicos
dc.subjectCompostos aromáticos
dc.subjectCompostos heterocíclicos
dc.subjectRaios X Difração
dc.subjectEspectros vibracionais
dc.subjectEstrutura eletrônica
dc.subjectLeucemia mielóide de fase crônica
dc.subjectFuncionais de densidade
dc.subject.otherAntitumoral activity
dc.subject.otherBenzimidazole
dc.subject.otherCopper(II)
dc.subject.otherDFT studies
dc.titleDinuclear copper(II) complex with a benzimidazole derivative: crystal structure, theoretical calculations, and cytotoxic activity
dc.typeArtigo de periódico
local.citation.issue3
local.citation.spagee5425
local.citation.volume34
local.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.
local.identifier.orcidhttps://orcid.org/0000-0002-4509-267X
local.identifier.orcidhttps://orcid.org/0000-0003-0722-5352
local.identifier.orcidhttps://orcid.org/0000-0003-2699-6232
local.identifier.orcidhttps://orcid.org/0000-0002-4184-2437
local.identifier.orcidhttps://orcid.org/0000-0002-0281-9592
local.identifier.orcidhttps://orcid.org/0000-0002-9983-3840
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE QUÍMICA
local.publisher.initialsUFMG
local.url.externahttps://onlinelibrary.wiley.com/doi/10.1002/aoc.5425

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