Abstract
Herein, we report the synthesis and structural investigation of Cu-II-Na-I heterobimetallic complex 1, which comprises of the compartmental Schiff-base ligand (H2L) derived from DACH (1,2-Diaminocyclohexane) and o-vanillin. B3LYP/TZVP DFT calculation was performed to get a deeper insight of the ground state electronic structure, and quantitative analysis of non-covalent interactions was carried out using Hirshfeld surface analysis to explore H-bonding, C-H... pi, Cu... C-H and Cu... H-C interactions. Furthermore, in vitro DNA binding studies with Complex 1 demonstrated the electrostatic mode of interaction at the major groove of the DNA. Complex 1 showed the oxidative damage of pBR322 DNA via ROS generation. Additionally, in vitro cytotoxicity and genotoxicity of complex 1 were investigated on human breast cancer cells (MCF-7), revealed concentration-dependent cell viability at micromolar concentration level. Flow cytometric analysis confirmed the cytotoxic potential of complex 1 as the percentage of apoptotic cells were increased in the treatment group. Genotoxicity was evident in the induction of micronucleus and DNA fragmentation.