Influence of surface characteristics on the biomedical and photocatalytic behavior of plant-mediated CuO–NiO nanocomposite: Experimental and in silico insights

The present study presents an eco-friendly approach for the synthesis of copper oxide-nickel oxide nanocomposites (CuO-NiO NC). The biogenic NC showed a maximum absorbance at 290 nm with a band gap of 4.85 eV. FTIR bands at 559 cm −1 and 431 cm −1 confirmed the formation of CuO-NiO NC. The crystallite size determined through XRD patterns was 17.3 nm, which authenticates the mixture of both monoclinic and cubic crystal systems. Particle sizes ranged from 22.4 to 58.5 nm was confirmed through SEM. The spherical and cubical structures with an average size of 20.5 nm were observed from TEM. XPS spectra elucidate the presence of Cu, Ni, and O in the biogenic nanocomposite. CuO-NiO NC exhibits a zeta potential of −25.4 mV and a PDI value of 0.289. Higher antibacterial effects were revealed by the formation of a large circular zone of 19 mm against S. aureus, and further validated with a docking score of −4.51 Kcal/mol. Enhanced cytotoxic effect were revealed by a lower IC 50 value of 28.52 µg/mL against A549 cell lines. The study highlighted enhanced MB dye degradation of 95.6% from the industrial wastewater and used for four cycles. Hence, based on the obtained results the study emphasizes that the synthesized NC may be an effective agent in futuristic biomedical and industrial applications.