Understanding the surface functionalization of myricetin-mediated gold nanoparticles: Experimental and theoretical approaches

In this study, flavonoid myricetin-mediated gold nanoparticles (Myr-AuNPs) were synthesized and their molecular interactions were evaluated through a combined experimental and theoretical study. The physicochemical properties of the synthesized Myr-AuNPs were characterized using TEM, FT-IR, and XRD analysis. The average particle size of the Myr-AuNPs was found to be 6 nm with spherical in shape. FT-IR results indicated that the hydroxyl groups of myricetin interacts with Au3+ ions during the nanoparticles formation. Consequently, density functional theory (DFT) was used to evaluate the possible molecular interactions of myricetin hydroxyl groups with Au3+ ions. Interestingly, the DFT results confirmed that the 5'-hydroxyl group of ring B in myricetin was more suitable and highly stable to interact with Au3+ ions during the nanoparticles formation in aqueous medium. Further, this study emphasized that the synthesized Myr-AuNPs exhibits excellent pH, temperature, and storage stability. In addition to this, biocompatibility study recommended that Myr-AuNPs is safe for therapeutic applications. This is the first detailed report on the molecular interaction between the hydroxyl groups of myricetin and Au3+ ions during the nanoparticle formation.