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<p>Chrysin (Chr) is a bioactive flavone with anticancer, antioxidant, and anti-inflammatory properties, but its therapeutic potential is limited by extremely poor aqueous solubility. Cyclodextrin (CD) complexation represents an effective strategy to enhance the solubility of hydrophobic compounds; however, a systematic comparison of Chr inclusion across native and pharmaceutically relevant CD derivatives remains lacking. In this study, five CDs, including γ-CD, β-CD, hydroxypropyl-β-CD (HP-β-CD), heptakis-<i>O</i>-(2,6—di-<i>O</i>-methyl)-β-CD (DM-β-CD), and sulfobutylether-β-CD (SBE-β-CD), were evaluated for their solubilizing efficiency. Phase solubility analysis demonstrated that all CDs formed 1:1 inclusion complex with Chr, with SBE-β-CD providing the most pronounced enhancement in Chr solubility, representing a 23-fold increase over Chr’s intrinsic solubility. The solid-state features of the SBE-β-CD/Chr complex were confirmed by UV–Vis spectroscopy, Fourier transform infrared spectroscopy, and thermogravimetric analysis. Molecular docking identified the most favorable host–guest arrangement of SBE-β-CD/Chr complex, which was further examined through a 500&#xa0;ns molecular dynamics simulation to elucidate conformational stability and dynamic interactions. Collectively, the combined experimental and computational findings demonstrate that SBE-β-CD is a highly effective solubilizing excipient for Chr, offering valuable insights for the rational design of CD-based formulations aimed at improving the bioavailability of poorly soluble flavonoids.</p> Graphical Abstract <p></p>

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Supramolecular interaction of chrysin with native and modified β-cyclodextrin: insights into conformational dynamics and phase solubility

  • 期刊论文

  • 发表日期：

    2026年6月20日

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  • Zhongbao Han,
  • Yimeng Qi,
  • Xuanlei Yin,
  • Siqi Liu,
  • Dongxu Han,
  • Liyan Liu,
  • Zhan Yu

摘要

Chrysin (Chr) is a bioactive flavone with anticancer, antioxidant, and anti-inflammatory properties, but its therapeutic potential is limited by extremely poor aqueous solubility. Cyclodextrin (CD) complexation represents an effective strategy to enhance the solubility of hydrophobic compounds; however, a systematic comparison of Chr inclusion across native and pharmaceutically relevant CD derivatives remains lacking. In this study, five CDs, including γ-CD, β-CD, hydroxypropyl-β-CD (HP-β-CD), heptakis-O-(2,6—di-O-methyl)-β-CD (DM-β-CD), and sulfobutylether-β-CD (SBE-β-CD), were evaluated for their solubilizing efficiency. Phase solubility analysis demonstrated that all CDs formed 1:1 inclusion complex with Chr, with SBE-β-CD providing the most pronounced enhancement in Chr solubility, representing a 23-fold increase over Chr’s intrinsic solubility. The solid-state features of the SBE-β-CD/Chr complex were confirmed by UV–Vis spectroscopy, Fourier transform infrared spectroscopy, and thermogravimetric analysis. Molecular docking identified the most favorable host–guest arrangement of SBE-β-CD/Chr complex, which was further examined through a 500 ns molecular dynamics simulation to elucidate conformational stability and dynamic interactions. Collectively, the combined experimental and computational findings demonstrate that SBE-β-CD is a highly effective solubilizing excipient for Chr, offering valuable insights for the rational design of CD-based formulations aimed at improving the bioavailability of poorly soluble flavonoids.

Graphical Abstract