Work

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

Year: 2025

Type: article

Abstract: 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.

Source: Scientific Reports

DOI: 10.1038/s41598-025-12586-3

Authors: Dara Muhammed Aziz, Alla Ahmed Muhammed Amin, Sangar Ali Hassan, Habibe Özmen, Gökhan Kursad INCILI, Yakup Say

Institutions: Kurdistan Regional Government, University of Raparin, Fırat University, Munzur University

Language: English

Topic: Nanoparticles: synthesis and applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: gold

Estimated APC paid: $2,690