Molecular Modeling of Flavonoid-β-Cyclodextrin Complexes

Ying      Zheng; Albert   H.L.   Chow; Ian   S.   Haworth

Abstract

Molecular modeling of flavonoid/β-cyclodextrin complexes was used for rationalization of 1H-NMR data. We describe an algorithm that allows exact definition of the starting host-guest orientation. We used this algorithm to build complexes of two flavonoids, quercetin and myricetin. Subsequent molecular dynamics simulations yielded structures consistent with NMR data for the flavonoid position in the β-cyclodextrin cavity.

Keywords: Flavonoid, Cyclodextrins, Inclusion complex, Molecular modeling, NMR Spectroscopy

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Letters in Drug Design & Discovery

Title: Molecular Modeling of Flavonoid-β-Cyclodextrin Complexes

Volume: 5 Issue: 8

Author(s): Ying Zheng, Albert H.L. Chow and Ian S. Haworth

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Keywords: Flavonoid, Cyclodextrins, Inclusion complex, Molecular modeling, NMR Spectroscopy

Abstract: Molecular modeling of flavonoid/β-cyclodextrin complexes was used for rationalization of 1H-NMR data. We describe an algorithm that allows exact definition of the starting host-guest orientation. We used this algorithm to build complexes of two flavonoids, quercetin and myricetin. Subsequent molecular dynamics simulations yielded structures consistent with NMR data for the flavonoid position in the β-cyclodextrin cavity.

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Zheng Ying, Chow H.L. Albert and Haworth S. Ian, Molecular Modeling of Flavonoid-β-Cyclodextrin Complexes, Letters in Drug Design & Discovery 2008; 5 (8) . https://dx.doi.org/10.2174/157018008786898536