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

Autor:	Dash R; Department of Pharmacy, BGC Trust University Bangladesh, Chittagong-4000, Bangladesh., Uddin MM; Department of Pharmacy, University of Chittagong, Chittagong-4331, Bangladesh., Hosen SM; Molecular Modeling & Drug Design Laboratory (MMDDL), Pharmacology Research Division, Bangladesh Council of Scientific & Industrial Research (BCSIR), Chittagong-4220, Bangladesh., Rahim ZB; Department of Pharmacy, BGC Trust University Bangladesh, Chittagong-4000, Bangladesh., Dinar AM; Quality Control Operations, Square Pharmaceutical Ltd, Bangladesh., Kabir MS; Department of Pharmacy, International Islamic University Chittagong, Chittagong-4203, Bangladesh., Sultan RA; Department of Pharmacy, University of Chittagong, Chittagong-4331, Bangladesh., Islam A; Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong-4331, Bangladesh., Hossain MK; Department of Pharmacy, University of Chittagong, Chittagong-4331, Bangladesh.
Jazyk:	angličtina
Zdroj:	Bioinformation [Bioinformation] 2015 Dec 31; Vol. 11 (12), pp. 543-9. Date of Electronic Publication: 2015 Dec 31 (Print Publication: 2015).
DOI:	10.6026/97320630011543
Abstrakt:	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.
Databáze:	MEDLINE
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