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<p>This work reports the synthesis, comprehensive characterization, and multidisciplinary evaluation of a HBCTC formed between <i>m</i>-NA and OA in ethanol. Structural confirmation was achieved through FTIR, UV–Vis spectroscopy, PXRD, TGA/DTA, NMR, and high-resolution mass spectrometry, all of which verified hydrogen bonding, proton transfer, and donor–acceptor charge-transfer interactions. Thermal analysis revealed high thermal stability, while PXRD showed a semi-crystalline framework with well-defined diffraction features. SEM micrographs displayed uniform needle-like structures confirming organized supramolecular assembly. Biological investigations demonstrated that the HBCTC exhibits significantly enhanced antibacterial and antifungal activities compared to its parent molecules, with pronounced concentration-dependent inhibition against <i>E. coli</i>,<i> Bacillus subtilis</i>,<i> Staphylococcus aureus</i>,<i> Candida albicans</i>,<i> Fusarium oxysporum</i>, and <i>Aspergillus niger</i>. The complex also showed superior antioxidant capacity relative to <i>m</i>-NA and OA. Fluorescence quenching studies revealed strong binding affinity toward lysozyme, indicating potential for biomolecular recognition and medicinal applications. Computational analysis using DFT and TD-DFT provided insight into the electronic architecture of the complex, revealing a reduced HOMO–LUMO band gap, strengthened charge-transfer characteristics, and distinct electronic transitions consistent with donor and acceptor behavior. Molecular docking further confirmed strong and favorable interactions between the HBCTC and lysozyme protease (1JKB), with a binding energy of − 190.59&#xa0;kJ/mol. Collectively, the integrated experimental–theoretical findings highlight the HBCTC as a multifunctional material with promising potential in antimicrobial therapy, antioxidant applications, protein-binding studies, and future drug-design investigations.</p>

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Synthesis, spectroscopic, biological, and computational investigation of a hydrogen-bonded charge transfer complex of m-nitroaniline with oxalic acid in polar solve

  • 期刊论文

  • 发表日期：

    2026年3月7日

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  • Syed Khalid Mustafa,
  • Meshari M. H. Aljohani,
  • Omar M. Alatawi,
  • Noha Omer,
  • Rasha Jame,
  • Adel D. Althaqafy,
  • Khadra B. Alomari,
  • Matiur Sk,
  • Maidul Islam

摘要

This work reports the synthesis, comprehensive characterization, and multidisciplinary evaluation of a HBCTC formed between m-NA and OA in ethanol. Structural confirmation was achieved through FTIR, UV–Vis spectroscopy, PXRD, TGA/DTA, NMR, and high-resolution mass spectrometry, all of which verified hydrogen bonding, proton transfer, and donor–acceptor charge-transfer interactions. Thermal analysis revealed high thermal stability, while PXRD showed a semi-crystalline framework with well-defined diffraction features. SEM micrographs displayed uniform needle-like structures confirming organized supramolecular assembly. Biological investigations demonstrated that the HBCTC exhibits significantly enhanced antibacterial and antifungal activities compared to its parent molecules, with pronounced concentration-dependent inhibition against E. coli, Bacillus subtilis, Staphylococcus aureus, Candida albicans, Fusarium oxysporum, and Aspergillus niger. The complex also showed superior antioxidant capacity relative to m-NA and OA. Fluorescence quenching studies revealed strong binding affinity toward lysozyme, indicating potential for biomolecular recognition and medicinal applications. Computational analysis using DFT and TD-DFT provided insight into the electronic architecture of the complex, revealing a reduced HOMO–LUMO band gap, strengthened charge-transfer characteristics, and distinct electronic transitions consistent with donor and acceptor behavior. Molecular docking further confirmed strong and favorable interactions between the HBCTC and lysozyme protease (1JKB), with a binding energy of − 190.59 kJ/mol. Collectively, the integrated experimental–theoretical findings highlight the HBCTC as a multifunctional material with promising potential in antimicrobial therapy, antioxidant applications, protein-binding studies, and future drug-design investigations.