Dinuclear Copper (II) <i>μ</i> ‐Oxo Complex With Azo Ligand: Structural, Electronic, and Bioactive Insights From Experimental and Computational Studies

ABSTRACT Cervical cancer is a distinct form of cancer that impacts women globally, with an annual occurrence of 604 thousand new cases and 341 thousand deaths. The current chemo‐therapeutic treatment is limited by drug resistance and concerns about toxicity, highlighting the need for new potent, nontoxic, and cost‐effective alternatives. In this work, we synthesized a series of barbituric acid–derived azo dye ligands ( L1 – L4 ). All four ligands were confirmed by FTIR and NMR spectroscopy. Among them, L1 forms a stable dinuclear Cu (II) complex ( B1 ), which was comprehensively characterized by UV–Vis, FTIR, SC‐XRD, EPR, TGA, and XPS. Azo groups (‐N=N‐) are reactive organic groups that interact with biomolecules like proteins and nucleic acids to contribute to the biological activity of azo substances. B1 exhibits a GI50 value of 10 μM, indicating significant anticancer potential. It also shows inhibitory properties against bacteria and fungi, suggesting potential antimicrobial impact. Hence, this current study emphasizes the anticancer and antimicrobial capabilities of the synthesized complex. Moreover, the sensitivity of B1 to fluoride ions suggests its capacity to function as a sensor. The remarkable biological activity and sensitivity of B1 indicate its potential for therapeutic and diagnostic purposes, especially in targeting resilient microbial strains, cancer cells (HeLa), and environmental screening.