CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Synthesis and Characterization of Novel Copper(II)-Sunitinib Complex: Molecular Docking, DFT Studies, Hirshfeld Analysis and Cytotoxicity Studies
Autor/es:
FERRETTI, VALERIA; CACICEDO, MAXIMILIANO; ISLAS, MARÍA SOLEDAD; LANZA, PRISCILA AILÍN; PIRO, OSCAR ENRIQUE; LEÓN, IGNACIO ESTEBAN; TARASI, FACUNDO; ECHEVERRÍA, GUSTAVO ALBERTO; GEHRING, STEPHAN
Revista:
Inorganics
Editorial:
mdpi
Referencias:
Lugar: Basel; Año: 2021 vol. 10 p. 1 - 16
Resumen:
The main goal of this work was to report the synthesis, characterization, and cytotoxicity study of a novel copper(II)-sunitinib complex, CuSun. It has been synthesized and characterized in solid state and in solution by different methods (such as DFT, FTIR, Raman, UV-vis,EPR, NMR, etc.). The solid-state molecular structure of trichlorosunitinibcopper(II), where sunitinib: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1Hpyrrole-3-carboxamide, for short Cu(Sun)Cl3, was determined by X-ray diffraction. It crystallizes inthe triclinic space group P-1 with a = 7.9061(5) Å, b = 12.412(1) Å, c = 13.7005(8) Å, α = 105.021(6)◦,β = 106.744(5)◦, γ = 91.749(5)◦, and Z = 2 molecules per unit cell. Also, we have found π-π interactions and classic and non-classic H-bonds in the crystal structure by using Hirshfeld surface analysis.In the speciation studies, the complex has dissociated in protonated sunitinib and chlorocomplex ofcopper(II), according to 1HNMR, EPR, UV-vis and conductimetric analysis. Molecular docking ofthe complex in both, ATP binding site and allosteric site of VEGFR2 have shown no improvement incomparison to the free ligand. Besides, cytotoxicity assay on HepG2 cell line shows similar activityfor complex and ligand in the range between 1?25 µM supporting the data obtained from studiesin solution