Synergistic performance of silver/polyacrylic acid doped ZrO₂ nanostructures for dye degradation and bactericidal behavior with molecular docking analysis

The presence of cationic dye in contaminated water effectively increases the complexity of processing. The catalytic efficacy of semiconductor nanoparticles for dye reduction has emerged as a viable strategy. The rising need for effective catalysts and antibacterial agents requires the advancement of advanced nanostructures. In this context, the co-precipitation method was employed to prepare varying concentrations (2 and 4 wt. %) of silver (Ag) with a fixed amount of polyacrylic acid-doped zirconium oxide nanostructures (PAA-ZrO₂ NSs). This research focused on increasing the catalytic RhB reduction and antibacterial activities of ZrO₂ with the help of dopants (Ag and PAA). Comprehensive characterizations XRD, SAED, PL, UV–Vis, FTIR, and TEM analysis confirmed the tetragonal structure, polycrystalline behavior, decreased recombination rate, enhanced bandgap energy, functional group presence, and agglomerated nanoparticles like morphology of Ag/PAA-ZrO₂. Among all samples, 4% Ag/PAA-ZrO₂ NSs revealed significant degradation potency (99.42%) in the basic medium as well as an effective antibacterial agent (inhibition zone 3.15 mm). In silico analysis were comparable to the bactericidal activity of synthesized NSs i.e., ZrO₂, PAA-doped ZrO₂, and Ag/PAA-doped ZrO₂ against resistant E. coli, and validated their role as potential inhibitors for dihydrofolate reductase (DHFR), DNA gyrase, and enoyl-[acylcarrier-protein] reductase. This study proves to be efficient for RhB reduction in the basic medium as well as an antibacterial agent against E. coli bacteria.