One-pot synthesis of quercetin-functionalized silver and copper nanoparticles for enhanced optical, antimicrobial, and computational properties

The emergence of multidrug-resistant bacterial strains has intensified the need for novel antimicrobial agents. Herein, we report a facile one-pot green synthesis of quercetin-stabilized silver (Qn@AgNPs) and copper (Qn@CuNPs) nanoparticles using quercetin as both reductant and capping ligand. The resulting nanocomposites were fully characterized by UV–Vis spectroscopy (surface plasmon resonance peaks at 420 nm for Ag and 580 nm for Cu), FTIR (confirming quercetin–metal coordination), SEM/EDX (spherical particles, and XRD (face-centered cubic Ag and Cu phases). Density functional theory (B3LYP/3-21G) calculations yielded frontier molecular orbital gaps of 0.164 eV for Qn@AgNPs and 0.245 eV for Qn@CuNPs, with corresponding high softness values (12.20 and 8.16 eV⁻¹), indicating enhanced electron-transfer propensity. Molecular electrostatic potential maps revealed increased charge polarization around the metal centers. Antibacterial assays against Escherichia coli and Staphylococcus aureus demonstrated minimum inhibitory concentrations of 2.11 ± 1.22 µg/mL and 4.69 ± 2.68 µg/mL for Qn@AgNPs, and 7.50 ± 0.00 µg/mL and 6.25 ± 0.17 µg/mL for Qn@CuNPs, significantly outperforming free quercetin (188 and 375 µg/mL). In silico docking against the S. epidermidis TcaR regulator (PDB: 1KZN) and E. coli DNA gyrase B (PDB: 1HSK) revealed strong binding affinities (–7.54 to − 10.15 kcal·mol⁻¹), consistent with the observed antimicrobial potency. This integrated experimental–computational study elucidates the mechanistic underpinnings of quercetin-mediated nanoparticle bioactivity and provides a rational framework for designing next-generation flavonoid-functionalized metal nanotherapeutics.