Dye degradation, antibacterial and in-silico analysis of Mg/cellulose-doped ZnO nanoparticles

Various concentrations of Mg into fixed amount of cellulose nanocrystals (CNC)-doped ZnO were synthesized using facile chemical precipitation. The aim of present study is to remove dye degradation of methylene blue (MB) and bactericidal behavior with synthesized product. Phase constitution, functional group analysis, optical behavior, elemental composition, morphology and microstructure were examined using XRD, FTIR, UV–Vis spectrophotometer, EDS and HR-TEM. Highly efficient photocatalytic performance was observed in basic medium (98%) relative to neutral (65%), and acidic (83%) was observed upon Mg and CNC co-doping. Significant bactericidal activity of doped ZnO nanoparticles depicted inhibition zones for G –ve and +ve bacteria ranging (2.20 - 4.25 mm) and (5.80–7.25 mm) for E. coli and (1.05 - 2.75 mm) and (2.80 - 4.75 mm) for S. aureus at low and high doses, respectively. Overall, doped nanostructures showed significant (P < 0.05) bactericidal efficacy against G +ve relative to G –ve. Furthermore, the molecular docking studies were employed to rationalize possible mechanism behind these in vitro bactericidal activities. In silico findings suggested CNC doped ZnO nanocomposites as possible inhibitors of β-lactamase (Binding score: −7.936 kcal/mol), DHFR (Binding score: −5.691 kcal/mol) and FabI (Binding score: −8.673 kcal/mol).