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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 künye2021Scopus SJRQ2Synthesis and in silico studies of Novel Ru(II) complexes of Schiff base derivatives of 3-[(4-amino-5-thioxo-1,2,4-triazole-3-yl)methyl]-2(3H)-benzoxazolone compounds as potent Glutathione S-transferase and Cholinesterases Inhibitor
Adiguzel, Ragip; Türkan, Fikret; Yildiko, Ümit; Aras, Abdülmelik; Evren, Enes; Onkol, Tijen
Novel Ru(II) complexes of Shiff base derivatives of 3-[(4-amino-5-thioxo-1,2,4-triazole-3-yl)methyl]-2(3H)-benzoxazolone were synthesized. The ligands (1a-e) were confirmed by IR, 1H NMR, and 13C NMR spectra (only 1b and 1c). Structures of the synthesized Ru(II) complexes (2a-e) were illuminated by elemental analysis, IR, 1H NMR, 13C NMR, and mass spectra. As the biological studies, the inhibitory potency of the ligands and the novel synthesized complexes were evaluated against the glutathione S-transferase (GST), acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes in vitro conditions. Ki values in the range of 26.87-47.63 µM for AChE, 23.51-42.81 µM for BChE, and 33.14-51.73 µM for GST, respectively. The free binding energy of most active inhibitors against AChE, BChE, and GST enzymes were detected as -10.183 kcal/mol, -9.111 kcal/mol, and -6.097 kcal/mol, respectively. All compounds docked were observed to bind in the active site of the enzymes with similar binding orientation and binding interactions with the surrounding amino acids.
AtıfScopus31OpenAlex34İncele