RT info:eu-repo/semantics/article T1 Synthesis, characterization, DFT calculations and anticancer activity of a new oxidovanadium(iv) complex with a ligand derived from o-vanillin and thiophene A1 Rodríguez, María R. A1 Balsa, Lucía M. A1 Plá, Julián del A1 García Tojal, Javier A1 Pis Diez, Reinaldo A1 Parajón Costa, Beatriz S. A1 León, Ignacio E. A1 González Baró, Ana C. K1 Química inorgánica K1 Chemistry, Inorganic AB From the interaction of the vanadyl ion with a ligand (HL), obtained by the condensation reaction of o-vanillin and 2-thiophenemethylamine, an oxidovanadium(IV) complex (VOL2) was obtained. It was characterized by spectroscopic techniques, including solid state FTIR, Raman, EPR and diffuse reflectance, and UV-vis and EPR, in solution. Its thermal behavior was analyzed by means of TGA and DTA. Theoretical studies based on DFT computational methods aided in the interpretation and assignment of spectroscopic data. Cytotoxicity assays (48 h) against bone cancer cells (MG-63, IC50 = 50.4 ± 8.7), breast cancer cells (MCF-7, IC50 = 42.3 ± 4.7), (MDA-MB-231, IC50 = 29.0 ± 1.7) and a normal fibroblast (L929, IC50 = 71.0 ± 3.5) demonstrated the enhancement of the effectiveness and selectivity of the complex as compared with both the ligand and the free metal ion. Besides, the compound inhibits cell migration, increases ROS levels and facilitates apoptosis. On a whole, these results show the main mechanisms of the deleterious effects of [VOL2] in a triple negative breast cancer cell line (MDA-MB-231), demonstrating that this complex is a promising therapeutic agent for this kind of breast cancer. PB Royal Society of Chemistry SN 1144-0546 YR 2019 FD 2019 LK http://hdl.handle.net/10259/5200 UL http://hdl.handle.net/10259/5200 LA eng NO CONICET-CCT-La Plata (PIP 0651 and 0034), ANPCyT (PICT 2016-1574) and UNLP (11/X763) Argentina and also by Consejerı´a de Educacio´n CyL and FFEDER BU076U16, BU022G18 and Ministerio de Economı´a y Competitividad CTQ2016-75023-C2-1-P and CTQ2015-70371- REDT MetDrugs Network (Spain) DS Repositorio Institucional de la Universidad de Burgos RD 22-dic-2024