Primary Virtual and in vitro Bioassay Screening of Natural Inhibitors from Flavonoids against COX-2

In this study, we reported the screening of 9 compounds of flavonoids from the ZINC and PubChem databases (containing 2 092 flavonoids) using the iGEMDOCK software tool against the COX-2 3D protein structures. Each compound was also evaluated by an in vitro bioassay testing the inhibition of COX-2....

Full description

Saved in:
Bibliographic Details
Published in:Chinese journal of natural medicines 2011, Vol.9 (2), p.156-160
Main Authors: LI, Ya-Di, Frenz, Christopher M, CHEN, Mian-Hua, WANG, Yu-Rong, LI, Feng-Juan, LUO, Cheng, LIANG, Ning, YANG, Hua, bohlin, Lars, WANG, Chang-Lu
Format: Article
Language:English
Subjects:
bioassays
computer software
drugs
inhibitory concentration 50
luteolin
screening
structure-activity relationships
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:In this study, we reported the screening of 9 compounds of flavonoids from the ZINC and PubChem databases (containing 2 092 flavonoids) using the iGEMDOCK software tool against the COX-2 3D protein structures. Each compound was also evaluated by an in vitro bioassay testing the inhibition of COX-2. Centaureidin and luteolin were found to be the potential inhibitors of COX-2 as demonstrated by IC₅₀: 45 and 36.6 μmol·L⁻¹, respectively. In addition, structure activity relationships and other important factors of the flavonoids binding to the active site of COX-2 were discussed, which is expected for further rational drug design.
ISSN:1875-5364
1875-5364
DOI:10.3724/SP.J.1009.2011.00156