Activity of pure flavonoid-based green silver nano particles against breast cancer: A combined experimental and computational investigation

Abstract

Because of the wide range of applications in various industries, the development of novel nanomaterials is receiving more and more attention nowadays. A green route to synthesize one such versatile nanomaterial, silver nanoparticles (AgNPs) with a pure flavonoid, quercetin has been explored in this study. The reducing and capping mechanism of quercetin was examined using density functional theory (DFT). Dynamic light scattering (DLS), UV–vis spectra (UV–Vis), and Transmission Electron Microscopy (TEM) studies confirmed that the synthesized AgNPs are stable, monodispersed, spherical shaped with an average size of 16 nm. A molecular docking study has identified the epidermal growth factor receptor (EGFR) protein as a potential target for quercetin-capped AgNPs to fight against breast cancer. Molecular dynamics (MD) simulation has quantified the efficiency of quercetin-capped AgNPs over quercetin only in targeting breast cancer. These findings will be helpful in using quercetin-based AgNPs for drug discovery against breast cancer.