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<p>This study aims to synthesize Ag@TiO<sub>2</sub> core–shell nanoparticles using a two-stage pulsed laser ablation method for potential biomedical applications. The nanoparticles were produced in dimethylformamide (DMF) and characterized through UV–Vis spectroscopy, Fourier transform infrared spectroscopy, transmission electron microscopy, and atomic force microscopy. The average particle sizes were determined to be 27.6&#xa0;nm for silver nanoparticles (AgNPs), 43&#xa0;nm for titanium dioxide nanoparticles (TiO<sub>2</sub> NPs), and 33&#xa0;nm for Ag@TiO<sub>2</sub> core–shell NPs. Antibacterial assays demonstrated that Ag@TiO<sub>2</sub> NPs had the most significant antibacterial activity, showing inhibition zones of 24.4&#xa0;mm against <i>Pseudomonas aeruginosa</i> and 30.5&#xa0;mm against <i>Streptococcus mutans</i> at a 100% concentration. Furthermore, molecular docking studies revealed that Ag@TiO<sub>2</sub> NPs exhibited a binding energy of − 6.83&#xa0;kcal/mol and an inhibition constant (Ki) of 9.91&#xa0;µM, while TiO<sub>2</sub> NPs showed a binding energy of − 2.36&#xa0;kcal/mol with a Ki of 18.69&#xa0;mM. This suggests that Ag@TiO<sub>2</sub> interacts more effectively with the target proteins in silico. These results indicate that Ag@TiO<sub>2</sub> core–shell NPs are promising candidates for antibacterial applications, highlighting the importance of their structural design in enhancing bioactivity.</p>

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Two-Stage Pulsed Laser Ablation for the Production of Ag@TiO2 Core–Shell Nanoparticles with Enhanced Antimicrobial Properties: An In Silico Study

  • 期刊论文

  • 发表日期：

    2025年7月4日

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  • Milad N. A. Alghurabi,
  • Tahseen H. Mubarak,
  • Abdulhadi Kadhim Judran,
  • Buthenia A. Hasoon

摘要

This study aims to synthesize Ag@TiO2 core–shell nanoparticles using a two-stage pulsed laser ablation method for potential biomedical applications. The nanoparticles were produced in dimethylformamide (DMF) and characterized through UV–Vis spectroscopy, Fourier transform infrared spectroscopy, transmission electron microscopy, and atomic force microscopy. The average particle sizes were determined to be 27.6 nm for silver nanoparticles (AgNPs), 43 nm for titanium dioxide nanoparticles (TiO2 NPs), and 33 nm for Ag@TiO2 core–shell NPs. Antibacterial assays demonstrated that Ag@TiO2 NPs had the most significant antibacterial activity, showing inhibition zones of 24.4 mm against Pseudomonas aeruginosa and 30.5 mm against Streptococcus mutans at a 100% concentration. Furthermore, molecular docking studies revealed that Ag@TiO2 NPs exhibited a binding energy of − 6.83 kcal/mol and an inhibition constant (Ki) of 9.91 µM, while TiO2 NPs showed a binding energy of − 2.36 kcal/mol with a Ki of 18.69 mM. This suggests that Ag@TiO2 interacts more effectively with the target proteins in silico. These results indicate that Ag@TiO2 core–shell NPs are promising candidates for antibacterial applications, highlighting the importance of their structural design in enhancing bioactivity.