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<p>Two carbendazim (CBDZ) salts, (C<sub>9</sub>H<sub>10</sub>N<sub>3</sub>O<sub>2</sub>)<sub>2</sub>SO<sub>4</sub>·2H<sub>2</sub>O (compound 1) and (C<sub>9</sub>H<sub>10</sub>N<sub>3</sub>O<sub>3</sub>)·NO<sub>3</sub> (compound 2), have been prepared and characterized using spectroscopic techniques. The crystal structures of both compounds have been solved by single-crystal X-ray diffraction. In both salts, the protonation of CBDZ occurs at the nitrogen atom of the imidazole ring. Hirshfeld surface analysis was conducted to evaluate the nature of the intermolecular interactions in each compound, revealing that O···H/H···O interactions are the dominant components of the resulting 2D fingerprint plots for both compounds. Molecular docking and molecular dynamic studies demonstrated that the protonated form of CBDZ (CBDZH) binds strongly to amino acid residues through hydrogen bonds, van der Waals interactions, and cation (anion)-π interactions, in contrast to neutral CBDZ. The binding affinity for CBDZH (− 29.03/ − 22.52) was found to be approximately three times higher than that of CBDZ (− 11.88/ − 7.19) according to the MMGBSA and MMPBSA methods. Total decomposition analysis indicates a higher contribution of van der Waals and electrostatic energies to the ligand–protein interaction energies with certain amino acid residues for both complexes.</p>

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Synthesis, structure, Hirshfeld surface analysis, molecular docking, and molecular dynamic studies of two carbendazim salts

  • 期刊论文

  • 发表日期：

    2025年6月4日

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  • Zebo Azatovna Boltayeva,
  • Bakhtiyar Tulyaganovich Ibragimov,
  • Alisher Gulumbayevich Eshimbetov,
  • Jamshid Mengnorovich Ashurov,
  • Abror Khamidjanovich Ruzmetov,
  • Adkhamjon Sadullayevich Normamatov,
  • Yuldosh Yusupboyevich Yakubov,
  • Khayit Khudaynazarovich Turaev,
  • Manzura Ilxomovna Olimova,
  • Duncan H. Gregory,
  • Ikram Iskandarovich Abdullaev,
  • Abul Monsur Showkot Hossain,
  • Aziz Bakhtiyarovich Ibragimov

摘要

Two carbendazim (CBDZ) salts, (C9H10N3O2)2SO4·2H2O (compound 1) and (C9H10N3O3)·NO3 (compound 2), have been prepared and characterized using spectroscopic techniques. The crystal structures of both compounds have been solved by single-crystal X-ray diffraction. In both salts, the protonation of CBDZ occurs at the nitrogen atom of the imidazole ring. Hirshfeld surface analysis was conducted to evaluate the nature of the intermolecular interactions in each compound, revealing that O···H/H···O interactions are the dominant components of the resulting 2D fingerprint plots for both compounds. Molecular docking and molecular dynamic studies demonstrated that the protonated form of CBDZ (CBDZH) binds strongly to amino acid residues through hydrogen bonds, van der Waals interactions, and cation (anion)-π interactions, in contrast to neutral CBDZ. The binding affinity for CBDZH (− 29.03/ − 22.52) was found to be approximately three times higher than that of CBDZ (− 11.88/ − 7.19) according to the MMGBSA and MMPBSA methods. Total decomposition analysis indicates a higher contribution of van der Waals and electrostatic energies to the ligand–protein interaction energies with certain amino acid residues for both complexes.