The prevalence of bacterial and fungal infections is caused byS. aureus, S. mutans, E. faecalis, and Candida albicans are often associated with dental illnesses. In the present study, a unique strategy was used to combat these diseases by fabricatingtitanium dioxide nanoparticles (TiO2 NPs) conjugated with the plant-based molecule vanillic acid (VA).Molecular modeling investigations were performed to better understand the interactions among vanillic acid and dental pathogen receptors using the Autodock program. The findings indicated that VA-TiO2 NPs exhibited strong free radical scavenging activity. Additionally, they showed excellent antibacterial action towards dental pathogens, with a minimum inhibition level of 60 μg/mL. Furthermore, at doses of 15 μg/mL, 30 μg/mL, 60 μg/mL, and 120 μg/mL, VA-TiO2 NPs demonstrated concentration-dependent apoptotic impacts on human oral carcinoma cells. Apoptotic gene over-expression was identified by the molecular perspectives that revealed the anticancer mechanism of VA-TiO2 NPs on KB cells. This study highlights the promising suitability of VA-TiO2 NPs for dental applications due to their robust antioxidant, anticancer, and antimicrobial characteristics. These nanoparticles present an evident prospect for addressing oral pathogen challenges and improving overall oral health.