Copper(II) complexes as novel anticancer drug: Synthesis, spectral studies, crystal structures, in silico molecular docking and cytotoxicity

Abstract

Three novel mixed ligand complexes of copper, derived from the parent cyclohexylthiosemicarbazones were synthesized along with the secondary ligands such as 2-picoline and 5,5’-dimethylbipyridine. They are characterised by elemental analysis, spectroscopic techniques (IR, UV-vis) and X-ray crystallography. The single crystal X-ray structure showed that the complex 1 is having distorted square pyramidal geometry and complex 2 is having distorted square planar geometry. The complex 3 is a 1D polymer. The interaction of complexes with CT-DNA was studied by absorption spectral titration and fluorescent measurements. The observed data shows that the complexes bind with CT-DNA via an intercalative mode of binding. Efficient PTZ57R (bp: 2886) cleavage ability of the synthesized compounds were explored by gel electrophoresis. Molecular docking studies of the Cu(II) complexes with corresponding DNA protein were carried out. An in vitro cytotoxicity study of the complex was carried out against MDA-MB-231 breast cancer cell line.