Copper(II) complexes with non–steroidal anti–inflammatory drugs: Structural characterization, in vitro and in silico biological profile

Six novel copper(II) complexes with the non–steroidal anti–inflammatory drugs ibuprofen, loxoprofen, fenoprofen and clonixin as ligands were synthesized and characterized by diverse techniques including single–crystal X–ray crystallography. The in vitro scavenging activity of the complexes against 1,1–diphenyl–picrylhydrazyl and 2,2′–azinobis(3–ethylbenzothiazoline–6–sulfonic acid) free radicals and the ability to reduce H2O2 were studied in the context of the antioxidant activity studies. The complexes may interact with calf–thymus DNA via intercalation as revealed by the techniques employed. The affinity of the complexes for bovine and human serum albumins was evaluated by fluorescence emission spectroscopy and the corresponding binding constants were determined. Molecular docking simulations on the crystal structure of calf–thymus DNA, human and bovine serum albumins were also employed in order to study in silico the ability of the studied compounds to bind to these target biomacromolecules, in terms of impairment of DNA and transportation through serum albumins, to explain the observed in vitro activity and to establish a possible mechanism of action. Six copper(II) complexes bearing diverse non-steroidal anti-inflammatory drugs as ligands were synthesized and structurally characterized. In vitro studies and in silico molecular docking calculations showed that the compounds may intercalate to calf-thymus DNA, bind tightly to albumins and present effective antioxidant activity. [Display omitted] •Six copper(II) complexes with non-steroidal anti–inflammatory drugs were characterized.•Intercalation is the most possible interaction mode of complexes with calf-thymus DNA.•The complexes showed noteworthy radical scavenging activity.•The complexes may bind tightly and reversibly to serum albumins.•In silico studies of the interaction of the complexes with biomolecules.