In this study, MoO3nanostructures were prepared, doped with various concentrations of graphene oxide (2 and 4% GO) and a fixed amount of polyvinylpyrrolidone (PVP) using the co-precipitation method. The motive of this study was to examine the catalytic and antimicrobial efficacy with evidential molecular docking analyses of GO/PVP-doped MoO3. GO and PVP were utilized as doping agents to reduce the exciton recombination rate of MoO3by providing more active sites that increase the antibacterial activity of MoO3. The prepared binary dopant (GO and PVP)-dependent MoO3was used as an effective antibacterial agent againstEscherichia coli(E. coli). Notably, 4% GO/PVP-doped MoO3showed good bactericidal potential againstE. coliat higher concentrations in comparison to ciprofloxacin. Furthermore,in silicodocking revealed the possible inhibitory impact of the synthesized nanocomposites on folate and fatty acid synthesis enzymes, dihydrofolate reductase and enoyl-[acyl carrier protein] reductase, respectively.