Efficient PVP-doped Zn-MOF nanostructures for catalytic and antibacterial activity with in silico molecular docking study

Contamination of water has posed a major ecological threat owing to speedy industrialization. Therefore, the elimination of contaminants from water has become a primary need for treatment before it is discharged into the environment. In this study, we synthesized different concentrations of polyvinylpyrrolidone (PVP) (1 and 3 wt.%)-doped zinc metal-organic framework (Zn-MOF) nanocatalyst with hydrothermal approach for the degradation of RhB dye and MDR Escherichia coli (E. coli) inactivation. Moreover, the synthesized nanocatalyst was found to be symmetrically cubic, as confirmed by XRD analysis, while a considerable band was observed at 537 cm⁻¹ for the Zn-O vibration validated by FTIR analysis. Nanorods-like structure with multiple shapes was confirmed using FESEM, and nanosheets-like structure was observed in TEM analysis. A significant absorption peak was observed at 270 nm for Zn metal, whereas a shift in absorption towards a higher wavelength observed with PVP doping. In comparison to Zn-MOF, 3 % PVP/Zn-MOF showed excellent efficacy towards MDR E. coli inactivation, and a significant inhibition zone was measured as 9.15±0.02 mm at higher concentration. Similarly, the higher-concentration PVP-doped Zn-MOF catalysts showed the maximum RhB degradation efficacy (96.42 %) at pH = 4. These enhancements in antibacterial and catalytic activities resulted from the increased surface area and changes in the morphology, which offered more active sites for the reaction that, occurred due to the addition of PVP. This research opens a new pathway for the degradation of organic dyes and inactivation of MDR E. coli. Furthermore, PVP/Zn-MOF has been proposed as a potential inhibitor of DNA gyrase in E. coli, supported by findings from molecular docking analysis that correlates with in vitro bactericidal activity.