Green Synthesis of Nanoscale Mixed‐Ligand Complexes: DNA Interaction, Biomedical Applications, and Computational Studies

ABSTRACT The potential applications of nanoscale ternary metal complexes in biomedicine have drawn a lot of interest to the development of environmentally friendly production methods. In this study, we present the ecologically friendly and economical synthesis of mixed‐ligand nanocomplexes of Cr(III) and Cd(II) ions with 1‐((E)‐(2‐mercaptophenylimino)methyl)naphthalen‐2‐ol (H 2 L) Schiff base as the primary ligand and atenolol drug (HD) as the secondary ligand utilizing reducing agents derived from the Anethum graveolens (AG) plant. The prepared compounds were extensively characterized using spectroscopy and microscopy to establish their structural, morphological, and electronic characteristics. The particle sizes of Cr and Cd nanocomplexes were analyzed at room temperature and 200°C, showing a reduction in size by heating at 200°C due to structural modifications. Furthermore, the interactions of these nanocomplexes with calf thymus DNA (CT‐DNA) were investigated using UV–Vis absorption spectroscopy and cyclic voltammetry (CV). The results showed that the prepared compounds have a high affinity for binding to CT‐DNA. Furthermore, in vitro cytotoxicity assays against the lung cancer cell line revealed promising anticancer activity, emphasizing their biomedical potential. The newly created nanocomplexes were examined for antimicrobial activity, demonstrating significant inhibitory effects. DFT calculations were carried out at the B3LYP/LANL2DZ theory level, demonstrating that the synthesized nanocomplexes exhibited greater stability compared to the free ligands. Furthermore, docking of H 2 L, HD ligands, and their complexes with lung cancer‐associated target proteins (PDB ID: 4B3Z) and Aspergillus flavus gene regulation (PDB ID: 8HBS) showed agreement with experimental data, confirming the validity of the computational predictions.