Bactericidal action and molecular docking studies of catalytic Cu-doped NiO composited with cellulose nanocrystals

Synthesis of Cu-doped NiO composited with cellulose nanocrystals (CNC) was carried out by co-precipitation method. The aim of this study is to investigate the catalytic, antibacterial and molecular docking studies of prepared samples. XRD patterns confirmed rhombohedral structure of synthesized nanostructures with gradual increase in crystallite size with doping. The morphology as well as interlayer spacing was evaluated with HRTEM while functional groups presence in dopant-free and doped nanostructures was confirmed using FTIR spectra. Both CNC/NiO composite and Cu-doped CNC/NiO showed higher catalytic potential compared to dopant-free NiO, while Cu-doped CNC/NiO nanostructures exhibited significant potential for use in industrial dye degradation applications. Besides this, CNC/NiO composite showed good antibacterial activity against Escherichia coli (E. coli) bacteria and its bacterial activity increased with Cu doping. Furthermore, molecular docking predictions against dihydrofolate reductase and DNA gyrase enzyme confirmed interaction of NiO NPs, CNC/NiO and Cu-doped CNC/NiO inside active pockets and showed good agreement with in vitro bactericidal activity.