CuO@MgO Nanocomposite as a Promising Strategy for Multidrug-Resistant Bacteria: A Study the Mechanism of Action via In Silico Prediction

CuO@MgO core-shell nanoparticles have garnered significant interest from researchers due to their exceptional properties that cannot be achieved with a single material. As a result, research efforts are now focused on developing novel antibiotics and enhancing the potency of existing ones. The produced nanoparticle was characterized by using UV-Vis spectroscopy (UV-Vis), X-ray diffraction (XRD), scanning electron microscopy (SEM), Transmission Electron Microscope( TEM), Energy-dispersive X-ray spectroscopy (EDX) analysis, and Fourier-transform infrared spectroscopy (FTIR). Antibacterial and in silico studies were conducted on the synthesized NPs. The prepared NPs demonstrated appropriate antibacterial activity against both Bacillus cereus and Proteus mirabilis. Consequences revealed significant non-covalent interaction characteristics, such as hydrogen bonding, polar interactions, and types of metal contact, that were favourable to binding sustainability. Binding energies of CuO, MgO, and CuO@MgONPs against target proteins(4OCE) presented as: CuO: -5.45 kcal/mol, MgO: -8.51 kcal/mol, CuO@MgONPs: -6.78 kcal/mol. While against proteins (5V8D) as: CuO:-5.06 kcal/mol, MgO: -8.39 kcal/mol, CuO@MgONPs:-6.74 kcal/mol. CuO@MgO NPs could be applied in several biomedical applications, including drug delivery.