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<p>The present work undertakes the study of complexation of a non-steroidal anti-inflammatory drug Zaltoprofen (ZPF) with β-cyclodextrin (β-CD) and cucurbit7uril (CB7) using the functional M06-2X/6-31G (d, p) and M06-2X-D3/6-31G (d, p). The results suggest that the complex ZPF@ CB7 is favored over ZPF@ β-CD. EDA analysis shows the presence of non-covalent and electrostatic interactions in the formed complexes. The hydrogen bonding network was confirmed by the great contribution of H…H contacts on the Hirschfeld surface. The Quantum Theory of Atoms in Molecules analyses have been carried out to demonstrate the nature and the properties of hydrogen bonds between the guest and the hosts in the complexes. In addition, the non-covalent interactions reduced density gradient method was used to distinguish attractive, dispersive and repulsive interactions.</p>

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Hydrogen Bonding Involvement in Forming Stabilized Complexes of Zaltoprofen with β-Cyclodextrin and Cucurbit [7]uril Via Density

  • 期刊论文

  • 发表日期：

    2026年2月23日

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  • Mouna Nouar,
  • Ismahan Lafifi,
  • Nora Merabet,
  • Leila Nouar,
  • Fatiha Madi,
  • Imane Djellala,
  • Abdelaziz Bouhadiba

摘要

The present work undertakes the study of complexation of a non-steroidal anti-inflammatory drug Zaltoprofen (ZPF) with β-cyclodextrin (β-CD) and cucurbit7uril (CB7) using the functional M06-2X/6-31G (d, p) and M06-2X-D3/6-31G (d, p). The results suggest that the complex ZPF@ CB7 is favored over ZPF@ β-CD. EDA analysis shows the presence of non-covalent and electrostatic interactions in the formed complexes. The hydrogen bonding network was confirmed by the great contribution of H…H contacts on the Hirschfeld surface. The Quantum Theory of Atoms in Molecules analyses have been carried out to demonstrate the nature and the properties of hydrogen bonds between the guest and the hosts in the complexes. In addition, the non-covalent interactions reduced density gradient method was used to distinguish attractive, dispersive and repulsive interactions.