Experimental and theoretical DFT study of Cu(I)/N,N-disubstituted-N′-acylthioureato anticancer complexes: actin cytoskeleton and induction of death by apoptosis in triple-negative breast tumor cells

dc.creatorLeite, Celisnolia Morais
dc.creatorAraujo Neto, João Honorato de
dc.creatorMartin, Ana Carolina Baptista Moreno
dc.creatorSilveira, Rafael Gomes da
dc.creatorColombari, Felippe Mariano
dc.creatorAmaral, Jéssica Cristina
dc.creatorCosta, Analu Rocha
dc.creatorCominetti, Márcia Regina
dc.creatorStevens, Ana María Plutín
dc.creatorAguiar, Debora de
dc.creatorVaz, Boniek Gontijo
dc.date.accessioned2023-07-12T14:15:35Z
dc.date.available2023-07-12T14:15:35Z
dc.date.issued2022
dc.description.abstractSix complexes with the general formula [Cu(acylthioureato)(PPh3)2] were synthesized and characterized using spectroscopic techniques (IR, UV/visible, and 1D and 2D NMR), mass spectrometry, elemental analysis, and X-ray diffraction. Interpretation of the in vitro cytotoxicity data of Cu(I) complexes took into account their stability in cell culture medium. DFT calculations showed that NMR properties, such as the shielding of carbon atoms, are affected by relativistic effects, supported by the ZORA Hamiltonian in the theoretical calculations. Additionally, the calculation of the energies of the frontier molecular orbitals predicted that the structural changes of the acylthiourea ligands did not cause marked changes in the reactivity descriptors. All complexes were cytotoxic to the evaluated tumor cell lines [MDA-MB-231 (triple-negative breast cancer, TNBC), MCF-7 (breast cancer), and A549 (lung cancer)]. In the MDA-MB-231 cell line, complex 1 significantly altered the cytoskeleton of the cells, reducing the density and promoting the condensation of F-actin filaments. In addition, the compound caused an increase in the percentage of cells in the fragmented DNA region (sub-G0) and induced cell death via the apoptotic pathway starting at the IC50 concentration. Taken together, the results show that complex 1 has cytotoxic and apoptotic effects on TNBC cells, which is a cell line originating from an aggressive, difficult-to-treat breast cancer.pt_BR
dc.identifier.citationLEITE, Celisnolia M. et al. Experimental and theoretical DFT study of Cu(I)/N,N-disubstituted-N′-acylthioureato anticancer complexes: actin cytoskeleton and induction of death by apoptosis in triple-negative breast tumor cells. Inorganic Chemistry, Washington, v. 61, n. 1, p. 664-677, 2022. DOI: 10.1021/acs.inorgchem.1c03389. Disponível em: https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.1c03389. Acesso em: 28 jun. 2023.pt_BR
dc.identifier.doi10.1021/acs.inorgchem.1c03389
dc.identifier.issn0020-1669
dc.identifier.issne- 1520-510X
dc.identifier.urihttps://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.1c03389
dc.language.isoengpt_BR
dc.publisher.countryEstados unidospt_BR
dc.publisher.departmentInstituto de Química - IQ (RMG)pt_BR
dc.rightsAcesso Restritopt_BR
dc.subjectCellspt_BR
dc.subjectCopperpt_BR
dc.subjectLigandspt_BR
dc.subjectMetalspt_BR
dc.titleExperimental and theoretical DFT study of Cu(I)/N,N-disubstituted-N′-acylthioureato anticancer complexes: actin cytoskeleton and induction of death by apoptosis in triple-negative breast tumor cellspt_BR
dc.typeArtigopt_BR

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