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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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| Publicat a: | Beilstein J Org Chem |
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| Autors principals: | , , , , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Beilstein-Institut
2014
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| Matèries: | |
| Accés en línia: | 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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