Synthesis, Characterization and DNA Binding studies of copper (II) complex with phenanthroline units

(2,2'-azanediyldiacetic acid)(1,10-phen) H2O is a novel mixed-ligand copper (II) complex that has been synthesized and structurally characterized using elemental analysis, infrared spectroscopy, and UV-Vis spectroscopy. The Cu(II) ion adopts a pentagonal coordination geometry formed by two N atoms from the 1,10-phenligand and another two O atoms of the 2,2'-azanediyldiacetic acid ligands and one H2O atom. The copper(II) complex's primary coordination sphere is optimized, structural parameters are determined, and energy gaps of the frontier orbital (HOMO-LUMO) are computed using the B3LYP /6-31G/LANL2DZ level of theory in the gaseous phase. Theoretical calculations of molecular orbitals (HOMO-LUMO) and their energies indicate that charge transfer takes place inside the complex. The complex's interactions with calf thymus DNA (CT-DNA) have been studied using ethidium bromide displacement assay and UV–Vis absorption titration. It was discovered to have strong antimicrobial activity and demonstrated strong cytotoxic effects against the human cell line (HepG2).