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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 26, Number 8
BKCSDE 26(8)
August 20, 2005 

Binding Geometry of Inclusion Complex as a Determinant Factor for Aqueous Solubility of the Flavonoid/β-Cyclodextrin Complexes Based on Molecular Dynamics Simulations
Youngjin Choi, Jonghyun Lee, Kum Won Cho, Suntae Hwang, Karpjoo Jeong, Seunho Jung*
Aqueous solubility, Cyclodextrin, Flavonoid, Inclusion complex, Molecular dynamics simulations
A computational study based on molecular dynamics (MD) simulations was performed in order to explain the difference in aqueous solubilities of two flavonoid/β-cyclodextrin (β-CD) complexes, hesperetin/β-CD and naringenin/β-CD. The aqueous solubility of each flavonoid/β-CD complex could be characterized by complexwater interaction not by flavonoid-CD interaction. The radial distribution of water around each inclusion complex elucidated the difference of an experimentally observed solubility of each flavonoid/β-CD complex. The analyzed results suggested that a bulky hydrophobic moiety (-OCH3) of B-ring of hesperetin nearby primary rim of β-CD was responsible for lower aqueous solubility of the hesperetin/β-CD complex.
1203 - 1208
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