Synergistic effects of barium and PVP-doped Zn–Al layered double hydroxide for catalytic and antibacterial applications with molecular docking studies

Zinc-aluminum layered double hydroxide (Zn–Al LDH) doped with 3 wt% of polyvinyl pyrrolidone (PVP) and various concentrations (2 and 4 wt%) of barium (Ba) doped PVP-LDH were synthesized by co-precipitation method to effectively remove rhodamine-B (RhB) dye from wastewater and investigate its antibacterial properties against S. aureus. The composition and morphology of the layered structure were confirmed employing several characterization techniques: X-ray diffraction (XRD), energy dispersive spectroscopy (EDS), Raman spectroscopy, Fourier transform infrared (FTIR) spectroscopy, and transmission electron microscopy (TEM). Dopants into LDH enhanced oxygen vacancies, increasing the number of active sites and demonstrating superior capability to degrade RhB dye. The results also revealed that doped LDH effectively inhibits the biofilm formation of S. aureus bacteria. The 4 wt% Ba doped sample exhibited a maximal degradation (93.92 %) in basic medium and 72.66 % antimicrobial efficiency against S. aureus. To confirm the effectiveness of PVP and Ba-doped LDH as antimicrobial agents, molecular docking investigations were carried out targeting the DNA gyrase and tyrosyl-tRNA synthetase enzymes of S. aureus.