Co-precipitation procedure was employed to prepare efficient ternary system-based catalysts composed of various concentrations (2 and 4 wt.%) of graphitic carbon nitride (g-C3N4) and fixed amount (3 wt.%) of eudragit (Eud)-doped cadmium telluride (CdTe) nanostructures (NSs). The main objective of this study was to explore and enhance the dye degradation potential by changing the recombination rate of CdTe with doping and improving their multifunctional efficacy as catalysts and antibacterial agents. The dopants have altered the particle size, dispersal and optical properties of CdTe. The different concentrations of g-C3N4 and fixed amount of Eud, reaction temperature, and duration influence these characteristic properties of CdTe. g-C3N4 /Eud-doped CdTe with porous structure showed excellent methyl orange (MO) dye degradation efficiency (98.0 %) in neutral medium. Furthermore, 4 wt.% of g-C3N4 doped NSs exhibited significant inhibition zone as 9.35 ± 0.08 mm against MDR S. aureus bacteria. The molecular docking studies were conducted to elucidate the mechanistic interactions between g-C3N4/Eud-doped CdTe nanostructures and the target enzymes DNA gyrase S. aureus and D alanine-D-alanine ligase (ddlB)S. aureus, in order to justify their microbicidal efficacy.