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<p>Ternary heterostructures AgBr/PVP-Fe<sub>2</sub>O<sub>3</sub> NSs (silver bromide/polyvinylpyrrolidone-iron oxide nanostructures) were developed using low temperature and facile approach. The developed system contained PVP overlapped multiple-shaped structures of Fe<sub>2</sub>O<sub>3</sub> interlinked with AgBr nanorods. The ternary system was used for effective wastewater treatment and bactericidal inactivation with molecular docking analysis. This research covers experimental as well as computational validation for antibacterial activity. AgBr and PVP provide more active sites, charge transfer efficacy, and structural and chemical stability to Fe<sub>2</sub>O<sub>3</sub>. Comprehensive structural, morphological, elemental, and optical characterizations were assessed to determine the impact of PVP and AgBr on Fe<sub>2</sub>O<sub>3</sub>. XRD analysis revealed the monoclinic and hexagonal structure of Fe<sub>2</sub>O<sub>3</sub> with decreased crystallite size from 61.80 to 50.52&#xa0;nm upon PVP and AgBr doping. SAED analysis showed the polycrystalline behavior of Fe<sub>2</sub>O<sub>3</sub> and doped Fe<sub>2</sub>O<sub>3</sub>. UV-Vis spectroscopy displayed a blue shift with PVP and AgBr, indicating increased band gap energy value for AgBr/PVP-Fe<sub>2</sub>O<sub>3</sub>. The mode of stretching vibration at 576&#xa0;cm<sup>− 1</sup> corresponding to Fe<sub>2</sub>O<sub>3</sub> was affirmed by FTIR spectra and shifting towards a lower wavenumber was observed with the addition of PVP and AgBr. The optimized sample (4% AgBr/PVP-Fe<sub>2</sub>O<sub>3</sub>) showed significant rhodamine B reduction efficacy (85.33%) as well as a better inhibition zone (3.10 ± 0.03&#xa0;mm) towards MDR <i>E. coli</i>. Microbicidal analysis aside, an in-<i>silico</i> docking research of <i>E. coli</i> showed that AgBr/PVP-Fe<sub>2</sub>O<sub>3</sub> had a binding value of 7.05 for dihydrofolate reductase (DHFR) and 8.90 for dihydropteroate synthase (DHPS).</p>

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Optimized AgBr/PVP-Fe2O3 Nanostructures for Effective Catalytic and Biological Activities; Computational Insights

  • 期刊论文

  • 发表日期：

    2025年5月20日

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  • Sidra Parveen,
  • Muhammad Ikram,
  • Ali Haider,
  • Iram Shahzadi,
  • Anwar Ul-Hamid,
  • Amal A. Abdel Hafez

摘要

Ternary heterostructures AgBr/PVP-Fe2O3 NSs (silver bromide/polyvinylpyrrolidone-iron oxide nanostructures) were developed using low temperature and facile approach. The developed system contained PVP overlapped multiple-shaped structures of Fe2O3 interlinked with AgBr nanorods. The ternary system was used for effective wastewater treatment and bactericidal inactivation with molecular docking analysis. This research covers experimental as well as computational validation for antibacterial activity. AgBr and PVP provide more active sites, charge transfer efficacy, and structural and chemical stability to Fe2O3. Comprehensive structural, morphological, elemental, and optical characterizations were assessed to determine the impact of PVP and AgBr on Fe2O3. XRD analysis revealed the monoclinic and hexagonal structure of Fe2O3 with decreased crystallite size from 61.80 to 50.52 nm upon PVP and AgBr doping. SAED analysis showed the polycrystalline behavior of Fe2O3 and doped Fe2O3. UV-Vis spectroscopy displayed a blue shift with PVP and AgBr, indicating increased band gap energy value for AgBr/PVP-Fe2O3. The mode of stretching vibration at 576 cm− 1 corresponding to Fe2O3 was affirmed by FTIR spectra and shifting towards a lower wavenumber was observed with the addition of PVP and AgBr. The optimized sample (4% AgBr/PVP-Fe2O3) showed significant rhodamine B reduction efficacy (85.33%) as well as a better inhibition zone (3.10 ± 0.03 mm) towards MDR E. coli. Microbicidal analysis aside, an in-silico docking research of E. coli showed that AgBr/PVP-Fe2O3 had a binding value of 7.05 for dihydrofolate reductase (DHFR) and 8.90 for dihydropteroate synthase (DHPS).