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<p>Vanadium oxide (V<sub>2</sub>O<sub>5</sub>) is emerged materials in several fields, including batteries, solar cells, sensors, and electrochemical devices. Antibacterial drugs used excessively or mistreated have caused major health problems. Among the numerous antimicrobial agents (natural, organic, inorganic, etc.), inorganic antibacterial agents, especially V<sub>2</sub>O<sub>5</sub> have attracted a lot of attention. Present work describes the preparation of pure V<sub>2</sub>O<sub>5</sub> nanoparticles and Zr (3% M)-doped V<sub>2</sub>O<sub>5</sub> nanoparticles using the precipitation method and studies their antibacterial activity studies. X-ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FT-IR), Field Emission Scanning Electron Microscope (FE-SEM), and Photoluminescence spectroscopy (PL) techniques is used to studies the structural, functional, morphological analysis of prepared samples. The XRD pattern confirmed the single-phase orthorhombic structure of both Zr-doped V<sub>2</sub>O<sub>5</sub> nanoparticles and pure V<sub>2</sub>O<sub>5</sub> nanoparticles. The FTIR vibration band supports to formation of V<sub>2</sub>O<sub>5</sub> nanoparticles based on peaks appeared between 450 and 600&#xa0;cm<sup>− 1</sup>. In the doped sample, the EDX spectra exposed elements V, Zr, and O. The room-temperature photoluminescence spectra have four main emission peaks: ultraviolet, violet, strong blue, and green, which represent their better structural and optical qualities. Two Gram-positive pathogens (<i>Bacillus subtilis</i> and <i>Staphylococcus aureus</i>), as well as two Gram-negative bacteria (<i>Escherichia coli</i> and <i>Pseudomonas aeruginosa</i>) were used to studies antibacterial activity of the prepared samples. Zr-doped V<sub>2</sub>O<sub>5</sub> nanoparticles showed much increased antibacterial activity compared to V<sub>2</sub>O<sub>5</sub> nanoparticles. Zr-doped V<sub>2</sub>O<sub>5</sub> nanoparticles demonstrate advantageous binding modes and affinities for the dihydrofolate reductase receptor according to in-silico molecular docking studies. To validate what was found in experiments along with understanding the biological significance of Zr@V<sub>2</sub>O<sub>5</sub>, a simulation involving density functional theory was conducted.</p>

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Novel Zirconium Doped V2O5 Nanoparticles for Effective Biological Applications: An Experimental and Theoretical Approach

  • 期刊论文

  • 发表日期：

    2025年12月17日

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  • T. Tamizharuvi,
  • T.V. Rajendran,
  • Mukta Sharma,
  • V. Vetrivelan,
  • U. Gopika,
  • A. Rajabhuvaneswari

摘要

Vanadium oxide (V2O5) is emerged materials in several fields, including batteries, solar cells, sensors, and electrochemical devices. Antibacterial drugs used excessively or mistreated have caused major health problems. Among the numerous antimicrobial agents (natural, organic, inorganic, etc.), inorganic antibacterial agents, especially V2O5 have attracted a lot of attention. Present work describes the preparation of pure V2O5 nanoparticles and Zr (3% M)-doped V2O5 nanoparticles using the precipitation method and studies their antibacterial activity studies. X-ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FT-IR), Field Emission Scanning Electron Microscope (FE-SEM), and Photoluminescence spectroscopy (PL) techniques is used to studies the structural, functional, morphological analysis of prepared samples. The XRD pattern confirmed the single-phase orthorhombic structure of both Zr-doped V2O5 nanoparticles and pure V2O5 nanoparticles. The FTIR vibration band supports to formation of V2O5 nanoparticles based on peaks appeared between 450 and 600 cm− 1. In the doped sample, the EDX spectra exposed elements V, Zr, and O. The room-temperature photoluminescence spectra have four main emission peaks: ultraviolet, violet, strong blue, and green, which represent their better structural and optical qualities. Two Gram-positive pathogens (Bacillus subtilis and Staphylococcus aureus), as well as two Gram-negative bacteria (Escherichia coli and Pseudomonas aeruginosa) were used to studies antibacterial activity of the prepared samples. Zr-doped V2O5 nanoparticles showed much increased antibacterial activity compared to V2O5 nanoparticles. Zr-doped V2O5 nanoparticles demonstrate advantageous binding modes and affinities for the dihydrofolate reductase receptor according to in-silico molecular docking studies. To validate what was found in experiments along with understanding the biological significance of Zr@V2O5, a simulation involving density functional theory was conducted.