Journal
APPLIED SURFACE SCIENCE
Volume 493, Issue -, Pages 634-644Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2019.07.010
Keywords
Density functional theory; Flavonoids; Gold nanoparticles; Hydroxyl groups; Myricetin; Surface functionalization
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Funding
- National Natural Science Foundation of China [21273081, 21673085]
- Science and Technology Planning Project of Guangdong Province [2013B051000074]
- Guangdong-Hong Kong Technology Cooperation Funding Scheme [2017A050506048]
- Guangdong Province Universities and Colleges Pearl River Scholar Funded Scheme
- South China Normal University
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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.
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