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.

التفاصيل البيبلوغرافية
العنوان:	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.
المؤلفون:	Leite CM; Departamento de Química, Universidade Federal de São Carlos - UFSCar, São Carlos, São Paulo 13565-905, Brazil., Honorato J; Departamento de Química, Universidade Federal de São Carlos - UFSCar, São Carlos, São Paulo 13565-905, Brazil., Martin ACBM; Hospital de Amor de Barretos, Barretos, São Paulo 14784-400, Brazil., Silveira RG; Instituto Federal Goiano, Campus Ceres, Ceres, Goiás 76300000, Brazil., Colombari FM; Centro Nacional de Pesquisa em Energia e Materiais, Laboratório Nacional de Biorrenováveis, Campinas, São Paulo 13083-970, Brazil., Amaral JC; Departamento de Química, Universidade Federal de São Carlos - UFSCar, São Carlos, São Paulo 13565-905, Brazil., Costa AR; Departamento de Química, Universidade Federal de São Carlos - UFSCar, São Carlos, São Paulo 13565-905, Brazil., Cominetti MR; Departamento de Gerontologia, Universidade Federal de São Carlos - UFSCar, São Carlos, São Paulo 13565-905, Brazil., Plutín AM; Laboratório de Síntesis Orgánica, Facultad de Química, Universidad de La Habana - UH, Habana 10400, Cuba., de Aguiar D; Instituto de Química, Universidade Federal de Goiás, Goiania, Goiás 74690900, Brazil., Vaz BG; Instituto de Química, Universidade Federal de Goiás, Goiania, Goiás 74690900, Brazil., Batista AA; Departamento de Química, Universidade Federal de São Carlos - UFSCar, São Carlos, São Paulo 13565-905, Brazil.; Instituto de Química, Universidade Federal de Goiás, Goiania, Goiás 74690900, Brazil.
المصدر:	Inorganic chemistry [Inorg Chem] 2022 Jan 10; Vol. 61 (1), pp. 664-677. Date of Electronic Publication: 2021 Dec 20.
نوع المنشور:	Journal Article
اللغة:	English
بيانات الدورية:	Publisher: American Chemical Society Country of Publication: United States NLM ID: 0366543 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-510X (Electronic) Linking ISSN: 00201669 NLM ISO Abbreviation: Inorg Chem Subsets: MEDLINE
أسماء مطبوعة:	Original Publication: [Easton, Pa.] American Chemical Society.
مواضيع طبية MeSH:	Triple Negative Breast Neoplasms*
مستخلص:	Six complexes with the general formula [Cu(acylthioureato)(PPh 3 ) 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 IC 50 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.
تواريخ الأحداث:	Date Created: 20211220 Date Completed: 20220128 Latest Revision: 20220128
رمز التحديث:	20240628
DOI:	10.1021/acs.inorgchem.1c03389
PMID:	34928593
قاعدة البيانات:	MEDLINE

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