Join us   Log in   pharmaspire@isfcp.org  


PHARMASPIRE - Volume 13, Issue 2, April - June, 2021

Pages: 64-71

Date of Publication: 07-Jun-2022


Print Article   Download XML  Download PDF

Molecular docking study of natural compounds as cyclooxygenase-2 inhibitors

Author: Vikram Jeet Singh, Pooja A. Chawla

Category: Pharmaceutics

Abstract:

Natural compounds have been found to possess the anti-inflammatory properties. The study aimed to look for the possible of the natural compounds belonging to alkaloid, phenolic, flavonoids, and terpenoids by docking study with the target protein, cyclooxygenase-2 (COX-2). Crystal structure of COX-2 was retrieved from RCSB Protein Data Bank. Docking study was performed with the help of Auto Dock Vina. Docking study showed that the compounds belonging to alkaloid group, that is, rutaecarpine and tryptanthrine were found to possess high binding energy. Selective COX-2 best known for their anti-inflammatory properties act by blocking COX-2 enzymes suggests the natural compounds exhibited the anti-inflammatory properties by eliminating the signs and symptoms of inflammation.

Keywords: Nonsteroidal anti-inflammatory drugs, anti-inflammatory, cyclooxygenase-2 enzyme, molecular docking

References:

1. Domanskyi A, Geissler C, Vinnikov IA, Alter H, Schober A, Vogt MA, et al. Pten ablation in adult dopaminergic neurons is neuroprotective in Parkinson’s disease models. FASEB J 2011;25:2898-910.

2. Miller T. Protective effects of prostaglandins against gastric mucosal damage: Current knowledge and proposed mechanisms. Am J Physiol 1983;245:G601-23.

3. Chandrasekharan NV, Dai H, Roos KL, Evanson NK, Tomsik J, Elton TS, et al. COX-3, a cyclooxygenase-1 variant inhibited by acetaminophen and other analgesic/antipyretic drugs: Cloning, structure, and expression. Proc Natl Acad Sci 2002;99:13926-31.

4. Myers LK, Kang AH, Postlethwaite AE, Rosloniec EF, Morham SG, Shlopov BV, et al. The genetic ablation of cyclooxygenase 2 prevents the development of autoimmune arthritis. Arthritis Rheum 2000;43:2687-93.

5. Poetker DM, Reh DD. A comprehensive review of the adverse effects of systemic corticosteroids. Otolaryngol Clin North Am 2010;43:753-68.

6. Day RO, Graham GG. Non-steroidal anti-inflammatory drugs (NSAIDs). BMJ 2013;346:f3195.

7. Harirforoosh S, Asghar W, Jamali F. Adverse effects of nonsteroidal anti-inflammatory drugs: An update of gastrointestinal, cardiovascular and renal complications. J Pharm Pharm 2013;16:821-47.

8. Moon TC, Murakami M, Kudo I, Son KH, Kim HP, Kang SS, et al. A new class of COX-2 inhibitor, rutaecarpine from Evodia rutaecarpa. Inflamm Res 1999;48:621-5.

9. Danz H, Stoyanova S, Thomet OA, Simon HU, Dannhardt G, Ulbrich H, et al. Inhibitory activity of tryptanthrin on prostaglandin and leukotriene synthesis. Planta Med 2002;68:875-80.

10. Ribeiro D, Freitas M, Tomé SM, Silva AM, Laufer S, Lima JL, et al. Flavonoids inhibit COX-1 and COX-2 enzymes and cytokine/chemokine production in human whole blood. Inflammation 2015;38:858-70.

11. Goel A, Boland CR, Chauhan DP. Specific inhibition of cyclooxygenase-2 (COX-2) expression by dietary curcumin in HT-29 human colon cancer cells. Cancer Lett 2001;172:111-8.

12. Zykova TA, Zhu F, Zhai X, Ma WY, Ermakova SP, Lee KW, et al. Resveratrol directly targets COX-2 to inhibit carcinogenesis. Mol Carcinog 2008;47:797-805.

13. Subbaramaiah K, Michaluart P, Sporn MB, Dannenberg AJ. Ursolic acid inhibits cyclooxygenase-2 transcription in human mammary epithelial cells. Cancer Res 2000;60:2399-404.

14. Wang JL, Limburg D, Graneto MJ, Springer J, Hamper JR, Liao S, et al. The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part 2: The second clinical candidate having a shorter and favorable human half-life. Bioorg Med Chem Lett 2010;20:7159-63.

15. Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodshell DS, et al. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem 2009;30:2785-91.