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《Chinese Journal of Natural Medicines》 2011-02
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Primary Virtual and in vitro Bioassay Screening of Natural Inhibitors from Flavonoids against COX-2

LI Ya-Di 1, Christopher M. Frenz2, CHEN Mian-Hua 1, WANG Yu-Rong 1, LI Feng-Juan 1, LUO Cheng 1, 3,LIANG Ning 1, YANG Hua 1, Lars bohlin4, WANG Chang-Lu 1 1Key Laboratory of Food Nutrition and Safety, Ministry of Education, Tianjin University of Science and Technology, Tianjin 300222, China; 2Department of Computer Engineering Technology, New York City College of Technology (CUNY), Brooklyn, USA; 3Department of Biotechnology, University of Tartu, Estonia; 4Department of Medicinal Chemistry, University of Uppsala, Sweden  
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.
【Fund】: supported by National Project of Scientific and Technical Supporting Programs funded by Ministry of Science & Technology of China (No. 2006BAD27B06-2);; Tianjin Municipal Rural Affair Committee of China (No. 0502170)~~
【CateGory Index】: R285
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