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<p>The geometrical structures of both the guest and host undergo a significant change, and this deformation occurs during complex formation. The gefitinib@<i>β</i>-cyclodextrin inclusion complex exhibits higher enthalpy and Gibbs-free energy of formation than the gefitinib@<i>α</i>-cyclodextrin inclusion complex and the gefitinib@<i>γ</i>-cyclodextrin exclusion complex. Molecular electrostatic potential (MESP) analysis confirms that the higher stability of the gefitinib@<i>β</i>-cyclodextrin complex is due to the higher charge transfer between the host and guest molecules. The AIM analysis demonstrates that the most significant interaction, with the highest <i>ρ</i><sub>(bcp)</sub>, results from the N–H group of the drug interacting with the hydrogen atom of a hydroxyl group in the <i>α-</i> and <i>β-</i>cyclodextrin complexes. Finally, non-covalent interaction analysis (NCI) shows that the pronounced van der Waals interaction stabilizes the guest in the gefitinib@<i>β-</i>cyclodextrin complex.</p> Graphical abstract <p></p>

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Investigating native cyclodextrins as carriers for gefitinib delivery: a DFT analysis

  • 期刊论文

  • 发表日期：

    2025年8月6日

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  • Natarajan Sathiyamoorthy Venkataramanan,
  • Ambigapathy Suvitha,
  • Ryoji Sahara

摘要

The geometrical structures of both the guest and host undergo a significant change, and this deformation occurs during complex formation. The gefitinib@β-cyclodextrin inclusion complex exhibits higher enthalpy and Gibbs-free energy of formation than the gefitinib@α-cyclodextrin inclusion complex and the gefitinib@γ-cyclodextrin exclusion complex. Molecular electrostatic potential (MESP) analysis confirms that the higher stability of the gefitinib@β-cyclodextrin complex is due to the higher charge transfer between the host and guest molecules. The AIM analysis demonstrates that the most significant interaction, with the highest ρ(bcp), results from the N–H group of the drug interacting with the hydrogen atom of a hydroxyl group in the α- and β-cyclodextrin complexes. Finally, non-covalent interaction analysis (NCI) shows that the pronounced van der Waals interaction stabilizes the guest in the gefitinib@β-cyclodextrin complex.

Graphical abstract