ArticleJournal of inclusion phenomena and macrocyclic chemistry2014
Mass spectrometry and molecular modeling studies on the inclusion complexes between alendronate and β-cyclodextrin.
Article in Journal of inclusion phenomena and macrocyclic chemistry, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed, 15 citations in OpenAlex.
- Factors Affecting the Formation of 2:1 Host:Guest Inclusion Complexes of 2-[(R-Phenyl)amine]-1,4-naphthalenediones (PAN) in β- and γ-Cyclodextrins.Molecules (Basel, Switzerland) · 2016Article
- Molecular Inclusion Complexes of β-Cyclodextrin Derivatives Enhance Aqueous Solubility and Cellular Internalization of Paclitaxel: Preformulation andJournal of pharmaceutics & pharmacology · 2015Article
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Authors and funding
5 authors at 1 institution in 1 country.
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Abstract
Complexation of alendronate sodium (AlnNa) with β-cyclodextrin (β-CD) was studied by means of ESI-mass spectrometry. The experimental results show that stable 1:1 inclusion complexes between selected bisphosphonates and β-CD were formed. In addition, complexes with different stoichiometry were observed. DFT/B3LYP calculations were performed to elucidate the different inclusion behavior between alendronate and β-CD. Molecular modeling showed that the inclusion complex of Aln-β-CD where the two phosphonate groups bound to the central carbon atom of bisphosphonate were inserted into the cavity of β-CD from its "top" side was thermodynamically more favorable than when they were inserted from its "bottom" side; the complexation energy was -74.05 versus -60.85 kcal/mol. The calculations indicated that the formation of conventional hydrogen bonds was the main factor for non-covalent β-CD:Aln complex formation and stabilization in the gas phase.
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