Synthesis and Characterization of Novel Copper(II)-Sunitinib Complex: Molecular Docking, DFT Studies, Hirshfeld Analysis and Cytotoxicity Studies

The main goal of this work was to report the synthesis, characterization, and cytotoxicity study a novel copper(II)-sunitinib complex, CuSun. It has been synthesized characterized in solid state solution by different methods (such as DFT, FTIR, Raman, UV-vis, EPR, NMR, etc.). solid-state molecular structure trichlorosunitinibcopper(II), where sunitinib: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide, for short Cu(Sun)Cl3, determined X-ray diffraction. crystallizes triclinic space group P-1 with = 7.9061(5) Å, b 12.412(1) c 13.7005(8) α 105.021(6)°, β 106.744(5)°, γ 91.749(5)°, Z 2 molecules per unit cell. Also, we have found π-π interactions classic non-classic H-bonds crystal using Hirshfeld surface analysis. In speciation studies, complex dissociated protonated sunitinib chlorocomplex copper(II), according 1HNMR, UV-vis conductimetric Molecular docking both, ATP binding site allosteric VEGFR2 shown no improvement comparison free ligand. Besides, assay on HepG2 cell line shows similar activity ligand range between 1–25 μM supporting data obtained from studies solution.