Cytotoxicity assay and gene expression studies of acylpyrazolone-based square planar Cu(II) complexes: synthesis, characterization and computations

Abstract

We employed a dual strategy that combines experimental and computational analyses of two copper(II) coordination complexes with σ-donating acylpyrazolone ligands. HLIIIB, [Cu(HLIIIB)2] and [Cu(HLI)2] have been characterized using a variety of physicochemical methods and density functional theory (DFT) calculations using the B3LYP level of theory and 6-31 G basis set. Single crystal X-ray diffraction studies revealed monoclinic and triclinic crystal systems for [Cu(HLI)2] and [Cu(HLIIIB)2], respectively, with square planar geometries for both complexes. Both complexes exhibit quasi-reversible behavior in their cyclic voltammograms in DMSO. ESR spectroscopy was performed to determine the magnetic behaviorof the two complexes. The intermolecular interactions of the complexes were further investigated using Hirshfeld surface analysis. The compounds showed promising cytotoxicities when tested against cancer cell lines of lung carcinoma, hepatocellular carcinoma, and neuroblastoma. Notable apoptotic cell death was observed with [Cu(HLI)2], supported by gene expression changes, indicating induction of apoptosis. The findings suggest the potential of copper complexes as effective agents against neuroblastoma and highlight their superiority to cisplatin.