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. 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.