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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Shranjeno v:
Bibliografske podrobnosti
izdano v:Beilstein J Org Chem
Main Authors: Nutho, Bodee, Khuntawee, Wasinee, Rungnim, Chompoonut, Pongsawasdi, Piamsook, Wolschann, Peter, Karpfen, Alfred, Kungwan, Nawee, Rungrotmongkol, Thanyada
Format: Artigo
Jezik:Inglês
Izdano: Beilstein-Institut 2014
Teme:
Full Research Paper
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC4273227/
https://ncbi.nlm.nih.gov/pubmed/25550745
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3762/bjoc.10.296
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