Experiment versus theory of copper (II) complexes based imidazole derivatives as anti-cancer agents

Abstract

Successfully three copper-based imidazole complexes were synthesized, [Cu(CTZ)2(H2O)2Cl2], [Cu(MCZ)2(H2O)2Cl2], and [Cu(PPZ)2Cl2]. These complexes were characterized using spectroscopic, thermal method and elemental analysis. The new peaks in the IR spectra are assigned the chelation of the metal ion in the range 500-300 cm-1. Additionally, EPR spectra suggested a compressed octahedral geometry for the six donor atoms systems. Further validation for the proposed complex structures was studied theoretically using DFT approach with B3LYP level of theory. The obtained optimized angles and dihedral angles revealed the structures adopted distorted octahedral geometry. Quantum parameters predicted a practical reactivity for Cu-PPZ complex. The biological affinities were studied by CT-DNA binding experiment where all Cu(II) complexes were intercalation agents and were screened against α,β-1TUB. The docking results showed high docking scores and were in the order [Cu(CTZ)2(H2O)2Cl2], [Cu(MCZ)2(H2O)2Cl2], and [Cu(PPZ)2Cl2]. These results were supported by in vitro cytotoxicity assays against M14 human melanoma.