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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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Detalles Bibliográficos
Autores principales:	Nutho, Bodee, Khuntawee, Wasinee, Rungnim, Chompoonut, Pongsawasdi, Piamsook, Wolschann, Peter, Karpfen, Alfred, Kungwan, Nawee, Rungrotmongkol, Thanyada
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Beilstein-Institut 2014
Materias:	Full Research Paper
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4273227/ https://www.ncbi.nlm.nih.gov/pubmed/25550745 http://dx.doi.org/10.3762/bjoc.10.296

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