In vitro cytotoxicity activity of copper complexes of imine and amine ligands: A combined experimental and computational study

Two new Cu(II) complexes [CuL1 (mu 1,3-NCS)]2, 2ClO4 (A) and [CuL2 (NCS)2] (B) with Schiff base ligand L1 and reduced Schiff base ligand L2 have been synthesized and characterized by various spectroscopic and electro-chemical methods along with single crystal XRD techniques. X-ray diffraction analysis confirms the formation of binuclear (A) and mononuclear (B) complexes. Hirshfeld surfaces analysis of the two complexes and their associated two-dimensional fingerprint plots are plotted. The metal complexes were optimized by using the density functional theory (DFT) comprising Becke's three parameters exchange potential and Lee-Yang-Parr correlation functional (B3LYP) method, with 6-31G(d,p) basis set for the ligand atoms and LANL2DZ for the central metal ions. The synthesized binuclear Complex A and mononuclear Complex B were screened for their in vitro anticancer activity against human colon adenocarcinoma cells (HT-29) and human hepatoma cell line (Hep-G2) and HeLa cell line. Activity results proved that Complex A has excellent antiproliferative activity against colon carcinoma whereas Complex B is active against hepatocellular carcinoma and cervical cancer.