Computational and spectroscopic analysis of the Quercetin encapsulation in (2HP-β-CD)2 and (2,6Me-β-CD)2 complexes

Georgios Leonis,Vasiliki Vakali,Nikoletta Zoupanou,Nikitas Georgiou,Dimitrios A. Diamantis,Andreas G. Tzakos, Thomas Mavromoustakos,Demeter Tzeli

Journal of Molecular Structure（2023）

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摘要

•Encapsulation of quercetin in two dimeric assemblies: (2HP-β-CD)2 & (2,6Me-β-CD)2.•DFT, NMR, and fluorescent spectroscopy reveal that a 1:2 pattern can be followed.•Dimeric assemblies and the encapsulated complexes of quercetin are stable.•2HP-β-CD2 dimeric assembly and its encapsulation complex are the most stable.•Encapsulated quercetin present strong charge transfer excitations.

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关键词

Quercetin,2-hydroxyl-propyl-β-cyclodextrin,2,6-methylated-β-cyclodextrin,Molecular interactions,NMR spectroscopy,Fluorescence spectroscopy,DFT calculations,Cyclodextrin,Encapsulation

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