title: 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.
authors.affiliation: Department of Pharmacy, BGC Trust University Bangladesh, Chittagong-4000, Bangladesh.
authors.forename: Raju
authors.initials: R
authors.lastname: Dash
authors.affiliation: Department of Pharmacy, University of Chittagong, Chittagong-4331, Bangladesh.
authors.forename: Mir Muhammad Nasir
authors.initials: MM
authors.lastname: Uddin
authors.affiliation: Molecular Modeling & Drug Design Laboratory (MMDDL), Pharmacology Research Division, Bangladesh Council of Scientific & Industrial Research (BCSIR), Chittagong-4220, Bangladesh.
authors.forename: S M Zahid
authors.initials: SM
authors.lastname: Hosen
authors.affiliation: Department of Pharmacy, BGC Trust University Bangladesh, Chittagong-4000, Bangladesh.
authors.forename: Zahed Bin
authors.initials: ZB
authors.lastname: Rahim
authors.affiliation: Quality Control Operations, Square Pharmaceutical Ltd, Bangladesh.
authors.forename: Abu Mansur
authors.initials: AM
authors.lastname: Dinar
authors.affiliation: Department of Pharmacy, International Islamic University Chittagong, Chittagong-4203, Bangladesh.
authors.forename: Mohammad Shah Hafez
authors.initials: MS
authors.lastname: Kabir
authors.affiliation: Department of Pharmacy, University of Chittagong, Chittagong-4331, Bangladesh.
authors.forename: Ramiz Ahmed
authors.initials: RA
authors.lastname: Sultan
authors.affiliation: Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong-4331, Bangladesh.
authors.forename: Ashekul
authors.initials: A
authors.lastname: Islam
authors.affiliation: Department of Pharmacy, University of Chittagong, Chittagong-4331, Bangladesh.
authors.forename: Md Kamrul
authors.initials: MK
authors.lastname: Hossain
keywords: ArgusLab; COX-2; Cancer; Flavonoids; FlexX