Unveiling Binding Behavior of Naringenin with Functionalized Graphene: Insights from Spectroscopic and Computational Analyses

Abstract Flavonoids such as naringenin (NAR) possess notable pharmacological properties, including antioxidant, anti‐inflammatory, and anticancer activities, yet their poor aqueous solubility and limited bioavailability significantly restrict their practical applications. Functionalized graphene (FG) materials, owing to their exceptionally high surface area, tunable surface chemistry, and biocompatibility, provide a promising platform for enhancing drug stability, bioavailability, and controlled delivery. In this study, we systematically investigate the interaction between NAR and FG materials with varying oxygen content and morphological characteristics. Photoluminescence (PL) spectroscopy reveals two distinct emission bands (∼400 nm and ∼430 nm), corresponding to the enol and keto tautomers of NAR, which undergo progressive quenching upon FG addition, suggesting a static quenching mechanism via stable complex formation. Modified Stern–Volmer analysis reveals binding constants in the range of 0.01–0.03, with corresponding binding site numbers between 1 and 2, highlighting the role of FG surface chemistry, stacking order, and functional group density in modulating NAR aggregation behavior. Theoretical modelling indicates interaction distances of ∼0.33 nm, consistent with π–π stacking and hydrogen bonding as the primary stabilizing forces. Collectively, these findings establish FG materials as efficient carriers for NAR, opening avenues for applications in drug delivery, biosensing, and nanomedicine, while offering fundamental molecular‐level insights into flavonoid–graphene interactions.