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

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

Bioinformation, 2015
Zahed Rahim
Mohammed Kamrul Hossain
Mohammad Shah Hafez Kabir
S. M. Zahid Hosen
Mir Uddin
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.

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