Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes

Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes

In the present study, our aim is to investigate the preferential binding mode and encapsulation of the flavonoid fisetin in the nano-pore of β-cyclodextrin (β-CD) at the molecular level using various theoretical approaches: molecular docking, molecular dynamics (MD) simulations and binding free ener...

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Bibliographic Details
Main Authors: Bodee Nutho, Wasinee Khuntawee, Chompoonut Rungnim, Piamsook Pongsawasdi, Peter Wolschann, Alfred Karpfen, Nawee Kungwan, Thanyada Rungrotmongkol
Format: Article
Language:English
Published: Beilstein-Institut 2014-11-01
Series:Beilstein Journal of Organic Chemistry
Subjects:
cyclodextrin
fisetin
flavonoid
MM-PBSA
molecular dynamics simulation
QM-PBSA
Online Access:https://doi.org/10.3762/bjoc.10.296

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