Beilstein Journal of Organic Chemistry · 2015 · 58 citations · 54 references
Natural SciencesMedicinal ChemistryPharmacologyBiomolecular ModelingBiophysical ChemistryStructure-activity RelationshipsIntermolecular ForcesMolecular DynamicsMolecular InteractionsSolubility EnhancementSolvation EffectsSolvation TheoryActivitiesCyclodextrin ComplexationCyclodextrin Inclusion ComplexesMolecular Inclusion ComplexesMolecular Simulation AnalysisPhysical PropertiesSupramolecular Inclusion ComplexesThermodynamics Of Inclusion Complexation
The aim of this work is to improve physical properties and biological activities of the two flavanones hesperetin and naringenin by complexation with β-cyclodextrin (β-CD) and its methylated derivatives (2,6-di-O-methyl-β-cyclodextrin, DM-β-CD and randomly methylated-β-CD, RAMEB). The free energies of inclusion complexes between hesperetin with cyclodextrins (β-CD and DM-β-CD) were theoretically investigated by molecular dynamics simulation. The free energy values obtained suggested a more stable inclusion complex with DM-β-CD. The vdW force is the main guest-host interaction when hesperetin binds with CDs. The phase solubility diagram showed the formation of a soluble complex of AL type, with higher increase in solubility and stability when hesperetin and naringenin were complexed with RAMEB. Solid complexes were prepared by freeze-drying, and the data from differential scanning calorimetry (DSC) confirmed the formation of inclusion complexes. The data obtained by the dissolution method showed that complexation with RAMEB resulted in a better release of both flavanones to aqueous solution. The flavanones-β-CD/DM-β-CD complexes demonstrated a similar or a slight increase in anti-inflammatory activity and cytotoxicity towards three different cancer cell lines. The overall results suggested that solubilities and bioactivities of both flavanones were increased by complexation with methylated β-CDs.
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I. M. Alecu, Jingjing Zheng, Yan Zhao et al. · Journal of Chemical Theory and Computation · 2010 · 1.6K citations · Full text
Natural Sciences, Chemistry, Physics +16