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Transport Properties of Ibuprofen Encapsulated in Cyclodextrin Nanosponge Hydrogels: A Proton HR-MAS NMR Spectroscopy Study
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Published on: August 15, 2016

Encapsulation of small ionic molecules within alpha-cyclodextrins.

Javier Rodriguez1, M Dolores Elola

  • 1Departamento de Fisica de la Materia Condensada, Comision Nacional de Energia Atomica, Av. General Paz 1499, 1650 San Martin, Prov. de Buenos Aires, Argentina. javier@speedy.cnea.gov.ar

The Journal of Physical Chemistry. B
|January 16, 2009
PubMed
Summary
This summary is machine-generated.

Molecular dynamics reveal alpha-cyclodextrin (alpha-CD) encapsulates perchlorate (ClO4-) ions. Encapsulation is driven by Coulombic forces between the ion and alpha-CD, with the first solvation shell playing a key role in stability.

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Area of Science:

  • Supramolecular Chemistry
  • Physical Chemistry
  • Computational Chemistry

Background:

  • Alpha-cyclodextrin (alpha-CD) is a cyclic oligosaccharide with a hydrophobic cavity.
  • Understanding host-guest complexation is crucial for molecular recognition and drug delivery.

Purpose of the Study:

  • To investigate the encapsulation of perchlorate (ClO4-) ions within the alpha-CD hydrophobic cavity using molecular dynamics.
  • To determine the Gibbs free energy profile and driving forces for ClO4- encapsulation.

Main Methods:

  • Molecular dynamics simulations with biased sampling.
  • Calculation of Gibbs free energy profile for complexation.
  • Analysis of average forces acting on the encapsulated ion.

Main Results:

  • A global minimum in the Gibbs free energy profile was identified near the primary hydroxyl groups of alpha-CD.
  • The estimated global free energy of encapsulation (DeltaGenc) is approximately -2.5 kBT.
  • Encapsulation is primarily driven by Coulombic interactions between ClO4- and alpha-CD's hydroxyl groups, with a minor contribution from solvent molecules.

Conclusions:

  • The stability of ClO4- encapsulation within alpha-CD is influenced by both the ion and its first solvation shell.
  • Modifications to alpha-CD (e.g., methylation) and the guest molecule can alter encapsulation dynamics.