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<p>Here, we have synthesized the molecular tweezer of a catechol derivative. Further, we have also done the quantitative intermolecular noncovalent interactions theoretically and experimentally, emphasizing interactions involving atoms such as C-H⋯π and C-H⋯F. Molecular properties and quantitative evaluations of non-covalent interactions have been determined using X-ray crystallography, Hirshfeld surface analysis, and NCI analysis. The calculations of intermolecular interaction energies were performed using CrystalExplorer 17. Furthermore, it was determined whether the synthesized compounds could stop fungal growth when applied to the plant pathogens Rhizoctonia solani and Fusarium fujikuroi. Drug-ligand interactions between molecule 1 were investigated in the active site of PDB IDs 4G9M and 1FUT through the use of molecular docking studies.</p>

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Synthesis and crystal structure of catechol derivative based molecular tweezer for antifungal activities against R. solani & F. Fujikuroi

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年12月13日

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  • Amit Jaiswal,
  • Manima Mishra,
  • Mohd Tauseef,
  • Hari Pratap Bhasker,
  • Kailashpati Tripathi,
  • Suraj Mandal,
  • Ranjeet Kumar

摘要

Here, we have synthesized the molecular tweezer of a catechol derivative. Further, we have also done the quantitative intermolecular noncovalent interactions theoretically and experimentally, emphasizing interactions involving atoms such as C-H⋯π and C-H⋯F. Molecular properties and quantitative evaluations of non-covalent interactions have been determined using X-ray crystallography, Hirshfeld surface analysis, and NCI analysis. The calculations of intermolecular interaction energies were performed using CrystalExplorer 17. Furthermore, it was determined whether the synthesized compounds could stop fungal growth when applied to the plant pathogens Rhizoctonia solani and Fusarium fujikuroi. Drug-ligand interactions between molecule 1 were investigated in the active site of PDB IDs 4G9M and 1FUT through the use of molecular docking studies.