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<p>In this work, we present the efficient synthesis of indium oxide (In<sub>2</sub>O<sub>3</sub>) and Ni-doped indium oxide (Ni-In<sub>2</sub>O<sub>3</sub>) nanocatalyst via the hydrothermal method. The physicochemical properties of In<sub>2</sub>O<sub>3</sub> and Ni-In<sub>2</sub>O<sub>3</sub> were studied using several analytical techniques, such as UV-DRS, FTIR, XRD, SEM–EDS, and BET surface area measurements. The In<sub>2</sub>O<sub>3</sub> and Ni-In<sub>2</sub>O<sub>3</sub> are cubic and cubic bixbyite, respectively, with average particle sizes of 29.89 and 10.72&#xa0;nm. According to the BET specific surface area analysis, In<sub>2</sub>O<sub>3</sub> and Ni-In<sub>2</sub>O<sub>3</sub> have pore volumes of 0.030037 and 0.3604 cm<sup>3</sup>/g, and average pore diameters of 46.983 and 26.658&#xa0;nm, respectively. Synthesis of imidazole derivative (IMZ) by In<sub>2</sub>O<sub>3</sub> and Ni-In<sub>2</sub>O<sub>3</sub> as reusable catalysts with high yield. Subsequently, the prepared imidazole derivative (IMZ) was elucidated using spectroscopic techniques and further substantiated by HRMS analysis. In addition, many physicochemical properties, including water solubility, molecular weight, lipophilicity, pharmacokinetics, and bioavailability scores, were analysed using the Swiss-ADMET web service. The binding modes and affinities of the synthesised derivatives were explored using molecular docking, LGPLOT+ , DIM-PLOT, and Rainbow. PASS analysis of the prepared imidazole compound showed improved activity. Pharmacological potential was also predicted using the active and inactive scores (Pa and Pi). These molecules were evaluated for Oral bioavailability, and the results of the antimicrobial activity study indicate that they produce a good zone of inhibition.</p> Graphical Abstract <p></p>

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In2O3-Catalyzed Synthesis of Bioactive Imidazoles: Antimicrobial Evaluation, Molecular Docking, and ADMET Profiling

  • 期刊论文

  • 发表日期：

    2026年4月7日

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  • Jagdish Ghotekar,
  • Yogeshwar Baste,
  • Milind Meshram,
  • Vikram Jadhav,
  • Dattatray Ghotekar,
  • Vijaya Ushir

摘要

In this work, we present the efficient synthesis of indium oxide (In2O3) and Ni-doped indium oxide (Ni-In2O3) nanocatalyst via the hydrothermal method. The physicochemical properties of In2O3 and Ni-In2O3 were studied using several analytical techniques, such as UV-DRS, FTIR, XRD, SEM–EDS, and BET surface area measurements. The In2O3 and Ni-In2O3 are cubic and cubic bixbyite, respectively, with average particle sizes of 29.89 and 10.72 nm. According to the BET specific surface area analysis, In2O3 and Ni-In2O3 have pore volumes of 0.030037 and 0.3604 cm3/g, and average pore diameters of 46.983 and 26.658 nm, respectively. Synthesis of imidazole derivative (IMZ) by In2O3 and Ni-In2O3 as reusable catalysts with high yield. Subsequently, the prepared imidazole derivative (IMZ) was elucidated using spectroscopic techniques and further substantiated by HRMS analysis. In addition, many physicochemical properties, including water solubility, molecular weight, lipophilicity, pharmacokinetics, and bioavailability scores, were analysed using the Swiss-ADMET web service. The binding modes and affinities of the synthesised derivatives were explored using molecular docking, LGPLOT+ , DIM-PLOT, and Rainbow. PASS analysis of the prepared imidazole compound showed improved activity. Pharmacological potential was also predicted using the active and inactive scores (Pa and Pi). These molecules were evaluated for Oral bioavailability, and the results of the antimicrobial activity study indicate that they produce a good zone of inhibition.

Graphical Abstract