Outstanding Performance of Mg/g-C₃N₄-Doped Al₂O₃ Serving as a Nanocatalyst and Its Bactericidal Behavior: An In Silico Molecular Docking Study

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Abstract

A coprecipitation approach was employed to synthesize aluminum oxide (Al₂O₃) with a fixed quantity of graphitic carbon nitride (g-C₃N₄) and various concentrations of Mg (2 and 4 wt. %). The main objective of this research is to explore and enhance the dye degradation potential and antimicrobial efficacy of synthesized pristine and doped Al₂O₃ with molecular docking analysis. Al₂O₃ has potent mechanical, thermal, antimicrobial, phosphoric, optical, and electrical properties, but it leaches into water and has a high band gap and low refractive index. g-C₃N₄ was incorporated into Al₂O₃ to increase the degradation potency. The incorporation of Mg enhances the metal oxide characteristics and performance in catalysis. XRD patterns revealed the orthorhombic phase of Al₂O₃. The SAED pattern of Al₂O₃ and (2 and 4 wt %) Mg/g-C₃N₄-Al₂O₃ nanostructures (NSs) showed bright polycrystalline rings. UV-visible spectra showed the absorption of Al₂O₃ at 289 nm, and upon doping, a blue shift was accompanied. The EDS spectra indicated the existence of Al, O, Na, and Mg, thereby verifying the elemental composition of the pristine and doped samples. TEM images revealed the nanowires (NWs) of Al₂O₃. The NSs demonstrated outstanding catalytic performance for the remediation of RhB dye in a basic medium of around 97.36%. Mg/g-C₃N₄-Al₂O₃ (4 wt %) exhibited a notable augmentation in the inhibition zone, measuring 5.25 mm, when exposed to high-level doses against Staphylococcus aureus. In silico predictions have recently shed light on the underlying mystery of the bactericidal actions of these doped NSs against specific enzyme targets such as DNA gyrase_{S. aureus}.

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