DFT study of surface functionalized g-C₃N₄/barium-hexagonal MgO for enhanced RhB degradation and bactericidal inactivation supported by molecular docking analysis

This research presents MgO nanostructures doped with a fixed amount (3 wt %) barium (Ba) and varying concentrations (2 and 4 wt %) of graphitic carbon nitride (g-C₃N₄) synthesized by a cost-effective and facile co-precipitation approach. This study approach for the degradation of rhodamine B (RhB) and disinfection of Staphylococcus aureus (S. aureus) with molecular docking along DFT study. Doping of g-C₃N₄ (GCN) and Ba was aimed at promoting electron transfer and enhancing the surface area of MgO thereby creating potential active sites for improved catalytic and antibacterial activity. The de-colorization analysis was conducted under various pH conditions, the 4 wt % GCN/Ba doped MgO showed the highest RhB degradation (88 %) in an acidic medium and significant bactericidal activity in opposition to S. aureus (3.05 mm inhibition zone). Molecular docking contributed to clarifying the bactericide mechanism of GCN/Ba-doped MgO by underlining their suppression of DNA gyrase in S. aureus.