Persona: Nieto Gómez, Carla Isabel
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Publicación Effects of Curcuminoid Pyrazoles on Cancer Cells and on the Expression of Telomerase Related Genes(Wiley, 2016-07) Martí Centelles, Rosa; Falomir Ventura, Eva; Carda, Miguel; Cornago, María del Pilar; Claramunt, Rosa María; Nieto Gómez, Carla IsabelA group of 13 curcuminoid pyrazoles was investigated for their cytotoxicity on three tumoral cell lines (HT-29, MCF-7, and HeLa) and one non-tumoral human cell line (HEK-293). The values obtained were compared with those of curcumin. A subset of selected derivatives was also studied for their ability to downregulate expression of the hTERT and c-Myc genes, which are both involved in telomerase activity.Publicación The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations(Springer, 2013-12-09) Nieto Gómez, Carla Isabel; Cabildo Miranda, María del Pilar; Claramunt, Rosa M.; Cornago, María del Pilar; Sanz, Dionisia; Torralba, M. Carmen; Torres, M. Rosario; Ferraro, Marta B.; Alkorta, Ibon; Marín Luna, Marta; Elguero, JoséStructural data are reported on sixteen ketoenols of β-diketones: solution NMR, solid-state NMR (CPMAS and MAS) and X-ray crystallography (four compounds, where three are new). The emphasis is on the tautomerism between both ketoenols, in solution and in the solid state. GIAO/B3LYP/6-311++G(d,p) and Quantum ESPRESSO (QE) calculations were used and compared. For average values, the GIAO/DMSO-PCM is enough, but splittings can only be approached by using QE. A case of rotational disorder has been analyzed. Some anomalies related to C–F bonds and to the C–CF3 group have been detected.Publicación Fluorination Effects on NOS Inhibitory Activity of Pyrazoles Related to Curcumin(MDPI, 2015-08-28) Cabildo Miranda, Mª del Pilar; Cornago, María del Pilar; Sanz, D.; Claramunt, R. M.; Torralba, M. Carmen; Torres, M. Rosario; Elguero, J.; Garcia, J. A.; Acuña Castroviejo, Darío; Nieto Gómez, Carla Isabel; López Peláez, AntonioA series of new (E)-3(5)-[β-(aryl)-ethenyl]-5(3)-phenyl-1H-pyrazoles bearing fluorine atoms at different positions of the aryl group have been synthesized starting from the corresponding β-diketones. All compounds have been characterized by elemental analysis, DSC as well as NMR (1H, 13C, 19F and 15N) spectroscopy in solution and in solid state. Three structures have been solved by X-ray diffraction analysis, confirming the tautomeric forms detected by solid state NMR. The in vitro study of their inhibitory potency and selectivity on the activity of nNOS and eNOS (calcium-calmodulin dependent) as well as iNOS (calcium-calmodulin independent) isoenzymes is presented. A qualitative structure–activity analysis allowed the establishment of a correlation between the presence/absence of different substituents with the inhibition data proving that fluorine groups enhance the biological activity. (E)-3(5)-[β-(3-Fluoro-4-hydroxyphenyl)-ethenyl]-5(3)-phenyl-1H-pyrazole (13), is the best inhibitor of iNOS, being also more selective towards the other two isoforms.Publicación Synthesis, structure and biological activity of 3(5)-trifluoromethyl-1H-pyrazoles derived from hemicurcuminoids(Elsevier, 2015-11-14) Cabildo Miranda, Mª del Pilar; Cornago, María del Pilar; Sanz, D.; Claramunt, R. M.; Alkorta, Ibon; Elguero, J.; Garcia, J. A.; Acuña Castroviejo, Darío; Nieto Gómez, Carla Isabel; López Peláez, AntonioSix new 3(5)-trifluoromethyl-5(3)-substituted-styryl-1H-pyrazoles have been synthesized and their tautomerism studied in solution and in the solid state. The determination of their structures has been based on multinuclear NMR spectroscopy together with GIAO/B3LYP/6–311++G(d,p) theoretical calculations of eight structures for each pyrazole (two tautomers and four conformations). Five out of the six compounds present inhibition percentages of the iNOS isoform higher than 50%. With regard to the nNOS inhibitory activity, only two of the studied compounds show an inhibition of about 50%. Finally, concerning the eNOS, there is a compound presenting a low percentage of inhibition (40.2%) attaining in the other cases 50%.Publicación Synthesis, structure and NMR study of fluorinated isoxazoles derived from hemi-curcuminoids(Elsevier, 2019-03) Nieto Gómez, Carla Isabel; Cornago, María del Pilar; Cabildo, María del Pilar; Sanz del Castillo, Dionisia; Claramunt Vallespí, Rosa María; Elguero, JoséThe purpose of this work is to prepare a series of isoxazoles bearing phenyl and 4'-hydroxy-styryl substituents at position 3 and 5; besides the phenyl group of the styryl residue bears one or two fluorine substituents. They were prepared to study their structure in the solid state and in solution by X-ray crystallography and solid-state NMR (SSNMR) for the solid state and NMR for the solution. The reaction of hydroxylamine with hemi-curcuminoid β-diketones affords two isomeric isoxazoles we have named series a (3-phenyl) and b (5-phenyl) that have been identified and characterized. Four pairs have been prepared that in three cases bear one or two fluorine atoms. Three X-ray structures have been determined 3a, 3b and 5b; 3a crystallizes without solvent, 3b crystallizes with a water molecule hydrogen-bonded to a phenolic OH, finally 5b crystallizes as a solvate with a methanol molecule hydrogen-bonded to the isoxazole N atom. This hydrogen bond results in larger differences between 15N chemical shifts in DMSO-d6 solution and in the solid state. The splitting of some signals observed in Cross-Polarization Magic Angle Spinning (CPMAS) 13C NMR was assigned to 1JCF dipolar couplings. The combined use of crystallography and SSNMR affords a complete characterization of isomeric isoxazoles, in particular the assignment of an isoxazole to a or to b series is not a trivial matter. In this work, we describe methods for the synthesis of isoxazoles bearing fluorine substituents that are promising structures for drug discovery.