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

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

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.