Molecular Modeling of Flavonoid-β-Cyclodextrin Complexes

Authors: Zheng, Ying; Chow, Albert H.L.; Haworth, Ian S.

Source: Letters in Drug Design & Discovery, Volume 5, Number 8, December 2008 , pp. 512-520(9)

Publisher: Bentham Science Publishers

Buy & download fulltext article:

Price: $63.10 plus tax (Refund Policy)

Abstract:

Molecular modeling of flavonoid/β-cyclodextrin complexes was used for rationalization of 1H-NMR data. We describe an algorithm that allows exact definition of the starting host-guest orientation. We used this algorithm to build complexes of two flavonoids, quercetin and myricetin. Subsequent molecular dynamics simulations yielded structures consistent with NMR data for the flavonoid position in the β-cyclodextrin cavity.

Keywords: Flavonoid; Cyclodextrins; Inclusion complex; Molecular modeling; NMR Spectroscopy

Document Type: Research article

DOI: http://dx.doi.org/10.2174/157018008786898536

Publication date: 2008-12-01

More about this publication?

Letters in Drug Design & Discovery publishes original letters on all areas of rational drug design and discovery including medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, and structure-activity relationships. The emphasis will be on publishing quality papers very rapidly. Letters will be processed rapidly by taking full advantage of Internet technology for both the submission and review of manuscripts. The journal is essential reading to all pharmaceutical scientists involved in research in drug design and discovery.