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Title

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

Authors

Raju Dash1, Mir Muhammad Nasir Uddin2, S.M. Zahid Hosen3, Zahed Bin Rahim1, AbuMansur Dinar4, Mohammad Shah Hafez Kabir5, Ramiz Ahmed Sultan2, Ashekul Islam6, Md Kamrul Hossain2*

Affiliation

1Department of Pharmacy, BGC Trust University Bangladesh, Chittagong-4000, Bangladesh; 2Department of Pharmacy, University of Chittagong, Chittagong-4331, Bangladesh; 3Molecular Modeling & Drug Design Laboratory (MMDDL), Pharmacology Research Division, Bangladesh Council of Scientific & Industrial Research (BCSIR), Chittagong-4220, Bangladesh, 4Quality Control Operations, Square Pharmaceutical Ltd, Bangladesh; 5Department of Pharmacy, International Islamic University Chittagong, Chittagong-4203, Bangladesh; 6Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong-4331, Bangladesh

Email

mkhossain73@yahoo.com *Corresponding author

 

Article Type

Hypothesis

 

Date

Received December 11, 2015; revised December 16, 2015; Accepted December 16, 2015; Published December 31, 2015

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

Keywords

COX-2, FlexX, ArgusLab, Flavonoids, Cancer.

Citation

Uddin et al. Bioinformation 11(12): 543-549 (2015)
 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.