Proficient dye degradation and bacterial inhibition effect of strontium and PVP doped CuO nanostructure with molecular docking and molecular dynamic simulation studies

Co-precipitation technique was adapted to synthesize copper oxide (CuO) nanostructures (NSs) doped with varying concentrations (2 and 4 wt. %) of strontium (Sr²⁺) and a fixed concentration (3 %) of polyvinylpyrrolidone (PVP). Multifarious characterization techniques (XRD, TEM, EDS, FTIR, and UV–Vis) were operated to study crystalline structure, morphological features, chemical composition, and absorption properties of synthesized nanostructures. XRD confirmed the monoclinic phase of CuO nanostructures while SAED diffraction rings validated the polycrystalline nature. TEM images elucidated size-controlled synthesis of CuO nanostructures and the extent of agglomeration decreased upon doping (PVP and Sr). Dopant-dependent band gap energy values increase from 2 to 2.27 eV, manifested in the blue shift observed in absorption spectra. Addition of polymer (PVP) and alkaline earth metal (Sr²⁺) controlled the growth, stability, and charge recombination dynamics of CuO NSs, which serve to augment their potential in catalytic and antibacterial activities. Among synthesized NSs, 2 % Sr/PVP-doped CuO displayed proficient dye reduction efficacy of 96.89 % against RhB in a neutral medium. In comparison, a 4 % Sr doped sample exemplified anti-bacterial tendency with an inhibitory zone of 8.45 mm against multiple drug-resistant (MDR) Staphylococcus aureus (S. aureus). The DNA gyrase enzyme of S. aureus was the target of molecular docking investigations into the probable restrictive mechanism of Sr/PVP-doped CuO nanocomposites. To further assess protein stability, molecular dynamics (MD) simulations of protein-ligand complexes were conducted.