Harnessing Sm/PAA-CuFe₂O₄ nanostructures for synergistic catalytic and bioactivity: A computationally-guided approach

In this work, a co-precipitation approach was used to synthesize CuFe₂O₄ NSs (copper ferrite nanostructures) doped with different concentrations of samarium (Sm) and a fixed amount of polyacrylic acid (PAA). This study aimed to examine the effect of doping agents (Sm and PAA) on the degradation potency and antibacterial ability of CuFe₂O₄ NSs. Sm and capping agent (PAA) were added to CuFe₂O₄ as they improved the crystalinity, enhanced the stability and restricts the recomibination of exicitons by decreasing the bandgap energy of NSs. PAA functional groups (-COOH) offers additional active sites, while Sm provides additional energy levels to improve the charge transfer activities for the catalytic reduction of rhodamine B dye (RhB) and antibacterial behaviour against Staphylococcus aureus ( S. aureus ). Moreover, prepared catalysts were characterized optically, structurally, and morphologically. 4 wt % Sm/PAA-doped CuFe₂O₄ demonstrated the maximum reduction (94.8 %) of RhB in a neutral environment and inhibitory zone (11.35 mm) against S. aureus . The microbicidal efficacy of Sm/PAA-doped CuFe₂O₄ against S. aureus DNA gyrase was elucidated using molecular docking research, indicating these NCs as DNA gyrase _{S. aureus} inhibitors.