Transgenic Ag/MgO nanocomposite for environmental remediation and biomedical implementations: Prediction of protein-ligand interactions by molecular docking computational study

This study reports the preparation of Silver/Magnesium Oxide nanocomposite (Ag/MgO NC) from Pseudarthria viscida plant extract through the one-pot green approach. The UV–visible spectrum shows a peak at 259 nm and 416 nm confirms the Ag/MgO NC formation. The band gap was estimated as 3.89 eV using UV–visible data and Tauc’s equation. The average particle size of the Ag/MgO NC was observed as 12.5 nm using the Debye Scherer equation and XRD data. The SEM identifies the surface morphology of Ag/MgO NC, the particle average size was calculated as 21.8 nm with a spherical shape. The chemical composition of NC was confirmed through SEM-EDX investigation. The presence of chemical compositions and their oxidation states in the NC further confirmed by XPS studies. Furthermore, biological efficiency of NC was analyzed against four bacterial pathogens. The inhibition tendency of NC against S. aureus and E. coli was confirmed by the molecular docking computational study. The interactions between the amino acids and NC/bioactive molecule confirms the activity. The molecular docking results were compared with Amoxicillin as a standard drug. The receptor E. coli shows the highest binding energies such as −4.34 Kcal/mol, −4.77 Kcal/mol, and −5.56 Kcal/mol with bioactive molecule, Ag/MgO NC and Amoxicillin drug, respectively. The antioxidant efficiency of the NC was determined, and the IC₅₀ value was found to be 211.5 μg/mL. In addition, the methylene blue (MB) dye degradation efficiency of the Ag/MgO NC was examined under direct sunlight irradiation, the observed degraded dye was 82.6 % after 110 min.