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- MakaleAçık Erişim2025Scopus SJRQ1One-pot synthesis of quercetin-functionalized silver and copper nanoparticles for enhanced optical, antimicrobial, and computational properties
Aziz, Dara Muhammed; Amin, Alla Ahmed Muhammed; Hassan, Sangar Ali; Özmen, Habibe; INCILI, Gökhan Kursad; Say, Yakup
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.
AtıfScopus12WoS11OpenAlex14
İncele - MakaleYalnız künye2019Scopus SJRQ2Synthesis, characterization and spectroscopic investigation of N-(2-acetylbenzofuran-3-yl)acrylamide monomer: Molecular structure, HOMO–LUMO study, TD-DFT and MEP analysis
Barim, E.; Akman, F.
In this study, a novel acrylamide monomer was synthesized and characterized by UV-Vis, FT-IR and 1H NMR measurements. The acrylamide monomer namely, N-(2-acetyl-benzofuran-3-yl)acrylamide (NABA), was prepared in two steps. In the first step, 1-(3-aminobenzofuran-2-yl)ethan-1-one was synthesized by the reaction of 1-chloroacetone with 2-hydroxy-benzonitrile under basic conditions. In the second step, the obtained 1-(3-aminobenzofuran-2-yl)ethan-1-one was reacted with acryloyl chloride and triethylamine at 0–5 °C temperature for obtaining NABA monomer. Then, the structural, vibrational, nuclear magnetic resonance and electronic properties for the synthesized monomer were determined by quantum chemical calculations of DFT method. The results were compared with experimental FT-IR, 1H NMR and UV–Vis spectral data. The band gap of HOMO and LUMO show that the NABA monomer is chemically active and has charge transfer within the monomer. Moreover, molecular electrostatic potential (MEP) maps were drawn to identify reactive regions of NABA monomer.
AtıfScopus104OpenAlex107İncele