Ontology highlight
ABSTRACT:
SUBMITTER: Nutho B
PROVIDER: S-EPMC4273227 | biostudies-literature | 2014
REPOSITORIES: biostudies-literature
Nutho Bodee B Khuntawee Wasinee W Rungnim Chompoonut C Pongsawasdi Piamsook P Wolschann Peter P Karpfen Alfred A Kungwan Nawee N Rungrotmongkol Thanyada T
Beilstein journal of organic chemistry 20141127
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 energy calculations. The molecular docking suggested four possible fisetin orientations in the cavity through its chromone or phenyl ring with two different geometries of fisetin due to the rotatable bond ...[more]