Centro‐symmetric copper complex as a novel antitumor drug for therapeutic applications: Fabrication, structure, theoretical calculations, cytotoxicity, DNA binding/cleavage, and molecular docking

Abstract

This study presents the fabrication and structural analysis of the newly synthesized Cu(AHC)2 complex to explore its biological functionalities such as cytotoxicity, DNA binding, and DNA cleavage. For the Cu(AHC)2 complex synthesis, the bioactive 3‐acetyl‐4‐hydroxy coumarin (AHC) has been used as a ligand. The complex has been investigated using analytical and spectroscopic techniques. The resultant data have demonstrated that the AHC is coordinated to the metal ion in a monoanionic form with bidentate through O, O donor atoms forming a square planner coordinated compound. X‐ray diffraction and transmittance electron microscope analysis have shown that Cu(AHC)2 complex has hybrid morphology of irregular nano‐sphere (5 nm) and irregular sheets arranged in the format of a cluster with crystallinity form. The Cu(AHC)2 complex has been screened for in vitro cytotoxicity against HepG‐2 cell line. If it compared with different standard drugs, copper complex, it can be said, has excellent cytotoxicity (IC50 = 6.8 μg ml−1). Furthermore, the binding properties of Cu(AHC)2 complex with herring sperm DNA has been detected via UV–Vis spectroscopy and viscosity measurements. The electronic absorption spectroscopic data have revealed that the prepared Cu(AHC)2 complex strongly binds to herring sperm DNA through intercalative mode with Kb of 0.19 × 106 M−1. Confirming previously obtained spectroscopy data, the interaction of Cu(AHC)2 complex with DNA has also been explored via molecular docking analysis. DNA cleavage study has been, moreover, carried out by agarose gel electrophoresis. The data have shown that the complex has a good ability to destroy DNA. In supporting experimental data, theoretical calculations and optimized Cu(AHC)2 complex structure have been obtained from density functional theory calculations. The calculated results are consistent with the experimental findings. In conclusion, the data discussed above may offer helpful information that helps in the design of a novel copper complex that can function as a potent pharmaceutical agent.