Inclusion complexes of pantoprazole with β-cyclodextrin and cucurbit[7]uril: experimental and molecular modeling study

Fakhr Eldin O. Suliman*, Beena Varghese

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


The inclusion complexes of the proton pump inhibitor (PPI) pantoprazole sodium (PNZNa) with β-cyclodextrin (βCD) and cucurbit[7]uril (CB[7]) have been investigated. Fluorescence spectroscopy and electrospray ionization mass spectrometry (ESI-MS) were used to characterize these complexes. The fluorescence intensity of PNZNa was remarkably enhanced by both hosts, indicating the formation of the complexes. Nevertheless, the two hosts are of comparable cavity size their effect on the fluorescence of PNZNa was quite different. The ESI-MS data on the other hand confirmed the formation of a 1:1 PNZNa: host inclusion complexes for the two hosts. We further utilized molecular dynamics to shed more light on the mechanism of complexation and on the stability of these complexes in aqueous media. The complexes were stabilized over the 20 ns of simulation time mainly via hydrogen bonding interactions in addition to hydrophobic effects and van der Waals interactions. Snapshots collected during the simulations for both complexes have clearly shown that the mode of insertion of PNZ into the two host’s cavities are different which explain the difference in fluorescence enhancement of PNZ obtained in presence of each of these hosts.

Original languageEnglish
Pages (from-to)179-188
Number of pages10
JournalJournal of Inclusion Phenomena and Macrocyclic Chemistry
Issue number3-4
Publication statusPublished - Aug 1 2018
Externally publishedYes


  • Cucurbit[7]uril
  • Cyclodextrin
  • Fluorescence spectroscopy
  • Molecular dynamics
  • Pantoprazole

ASJC Scopus subject areas

  • Food Science
  • Chemistry(all)
  • Condensed Matter Physics

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