New Mononuclear Metal Complexes Based on 3‐Acetyl‐4‐Hydroxy Coumarin as Potential Antitumor Agents: Full Structural Elucidation, Theoretical Calculations, and Biological Activity Studies

ABSTRACT New transition metal complexes ( M‐AHyC ) have been prepared: M = Ni 2+ , Co 2+ , and Zn 2+ metal ions; AHyC = 3‐acetyl‐4‐hydroxy coumarin. The synthesized complexes ( M‐AHyC ) were also subjected to elemental and TGA analysis, magnetic moment, and molar conductivity measurements with comprehensive spectral characterization (Fourier transform‐IR, UV‐visible, NMR, and XR diffraction). Ni 2+ , Co 2+ , and Zn 2+ metal ions react with AHyC to form complexes with a stoichiometric ratio 1:2 (M:L). The results of spectral data revealed that the AHyC coordinated the central metal ions in a monoanionic bidentate manner via the carbonyl oxygen and phenolic oxygen atoms forming octahedral geometry. Against HepG‐2 cell lines, the cytotoxic properties of fabricated M‐AHyC compounds were assessed. The cytotoxic study revealed that the Zn‐AHyC complex showed significant activity to inhibit the growth of the HepG‐2 cell line. Additionally, the binding properties of M‐AHyC complexes with herring sperm DNA (HS‐DNA) have been identified using UV‐visible spectroscopy. The interaction between M‐AHyC complexes and DNA revealed a moderately strong interaction depending on the intercalative binding mode. The interaction of M‐AHyC complexes with DNA was further investigated with molecular docking simulation, which supports previously spectroscopic findings. A study on DNA cleavage using agarose gel electrophoresis has also been performed. The DFT calculations were utilized to compute chemical quantum parameters, validate the proposed structures, and provide evidence for the biological findings.