Sustainable bioactive copper oxide nanoparticles for enhanced environmental remediation and biomedical solicitations: Experimental and molecular docking investigation

The present research focuses on the synthesis of copper oxide nanoparticles (CuO NPs) through the green route using the novel plant Malachra alceifolia leaf extract. The particles were characterized by various techniques such as UV-visible, FTIR, XRD, SEM, TEM, and EDX. The formation of CuO NPs was confirmed by UV-visible spectra with the maximum absorbance at 303 nm. FTIR study proves the presence of functional groups involved as capping and stabilizing agents during the formation of CuO NPs. XRD technique reveals the monoclinic crystalline nature and size to be 42.3 nm of CuO NPs. TEM and SEM data demonstrate the spherical shape, and the average size was found to be 19.9 nm. Furthermore, the antibacterial efficacy of CuO NPs against microorganisms such as Staphylococcus aureus, Streptococcus pyogenes, Klebsiella pneumoniae, and Escherichia coli were studied. These NPs possess better antibacterial efficiency against the Gram-positive bacteria with maximum zone of inhibition. Nanoparticles show better antifungal properties against Trichoderma viride at higher concentrations. CuO NPs possess excellent anti-proliferative effects on the breast cancer cell line (MCF-7) with an IC50 value of 53.65 mu g/mL and inhibit free radicals which are responsible for age-related problems and cancers. In addition, the computational work, molecular docking analysis was performed to analyze the binding interactions efficiency between the enzyme active sites, bioactive molecule, and CuO NPs. The Gram-positive variant, S. aureus showed the highest binding energy of -9.35 kcal/mol with a hydrogen bond between the hydrogen of the bioactive molecule and oxygen of Leu28 amino acid with a distance of 2.29 & Aring;. The attained results demonstrate that biomolecule and CuO NPs show more binding affinity with Gram-positive variants than Gram-negative variants with high binding energy. Furthermore, the ability of toxic methylene blue dye removal was also investigated. It degrades 96.2 % of methylene blue dye from the wastewater within 120 min.