The fungus Candida albicans is a prominent cariogenic fungal agent that works in association with Streptococcus mutans to accelerate the formation of oral cancer and tooth decay. This study evaluates caffeine-encapsulated titanium oxide nanoparticles (CF-TiO2 NPs) for their potential to prevent biofilm formation on teeth and enhance oral anticancer treatment by influencing apoptotic gene regulation. The synthesized CF-TiO2 NPs were characterized using ultraviolet, scanning electron microscopy, energy-dispersive X-ray spectroscopy, and Fourier-transform infrared spectroscopy analyses, and their antioxidant activity was confirmed through free radical quenching studies. Antimicrobial efficacy was assessed using a zone of inhibition test, revealing strong activity against dental pathogens with a minimal inhibitory concentration of 80 µg/mL. Molecular docking using AutoDock explored interactions between CF and biofilm target sites, supporting their inhibitory potential. In vitro cytotoxicity studies on KB cancer cells showed a dose-dependent increase in cytotoxic effects, with CF-TiO2 NPs promoting apoptotic gene upregulation at concentrations of 20-160 µg/mL. CF-TiO2 NPs demonstrated excellent antioxidant, antibacterial, and anticancer properties, showcasing their promise for oral therapeutic applications. This research highlights a novel approach to managing oral infections and associated complications while improving systemic oral health. Notably, this study is the first to report the biofilm-inhibitory and anticancer potential of CF-TiO2 NPs.