Molecular docking analysis of known flavonoids as duel COX-2 inhibitors in the context of cancer

Abstract

Cyclooxygenase-2 (COX-2) catalyzed synthesis of prostaglandin E2 and it associates with tumor growth, infiltration, and metastasis in preclinical experiments. Known inhibitors against COX-2 exhibit toxicity. Therefore, it is of interest to screen natural compounds like flavanoids against COX-2. Molecular docking using 12 known flavanoids against COX-2 by FlexX and of ArgusLab were performed. All compounds showed a favourable binding energy of >-10 KJ/mol in FlexX and >-8 kcal/mol in ArgusLab. However, this data requires in vitro and in vivo verification for further consideration.