COX-2 structural analysis and docking studies with gallic acid structural analogues

SpringerPlus

Volumn 1, Issue 1, 2012, Pages 1-7

  Amaravani, M ^a   Prasad, Nirmal K ^a   Ramakrishna, Vadde ^a  

^a YOGI VEMANA UNIVERSITY   (India)

Author keywords

COX 2; Cyclooxygenase; Docking studies; Gallic acid; Indian gooseberry

Indexed keywords

EID: 84876436190     PISSN: None     EISSN: 21931801     Source Type: Journal    
DOI: 10.1186/2193-1801-1-58     Document Type: Article

References (29)

1. Amaravani M, Reddy RN, Reddy GV, Reddanna P, Reddy MR (2006) A comparison of computer aided drug design methods for calculating relative binding affinities of COX-2 inhibitors. Indian J Chem 45A:174-181
2. Dannhardt G, Kiefer W (2001) Cylcooxygenase inhibitors-current status and future prospects. Eur J Med Chem 36:109-126
3. DeWitt DL (1999) Cox-2-Selective Inhibitors: The New Super Aspirins. Mol Pharmacol 55:625-631
4. Dundas J, Ouyang Z, Tseng J, Binkowski A, Turpaz Y, Liang J (2006) CASTp: computed atlas of surface topography of proteins with structural and topographical mapping of functionally annotated residues. Nucleic Acids Res 34:116-118
5. Guex N, Peitsch MC (1997) SWISS-MODEL and the Swiss-PdbViewer: an environment for comparative protein modeling. Electrophoresis 18:2714-2723
6. Hall TA (1999) BioEdit: a user-friendly biological sequence alignment editor and analysis program for Windows 95/98/NT. Nucl Acids Symp Ser 41:95-98
7. Herschman HR (1996) Prostaglandin synthase 2. Biochim Biophys Acta 1299:125-140
8. Jones G, Willett P, Glen RC, Leach AR, Taylor R (1997) Development and Validation of a Genetic Algorithm for Flexible Docking. J Mol Biol 267:727-748
9. Laskowski RA, Macarthur MW, Moss DS, Thornton JM (1993) Procheck: a program to check the stereochemical quality of protein structures. J Appl Crystallogr 26:283-291
10. Lipsky PE, Abramson SB, Crofford L, DuBois RN, Simon L, van de Putte LBA (1998) The classification of cyclooxygenase inhibitors. J Rheumatol 25:2298-2303
11. Madlener S, Illmer C, Horvath Z, Saiko P, Losert A, Herbacek I, Grusch M, Elford HL, Krupitza G, Bernhaus A, Fritzer-Szekeres M, Szekeres T (2007) Gallic acid inhibits ribonucleotide reductase and cyclooxygenases in human HL-60 promyelocytic leukemia cells. Cancer Lett 245:156-162
12. Nirmal Parasad K, Vindal V, Siva LN, Ramakrishna V, Kunal SP, Srinivas M (2011) In silico analysis of Pycnoporus cinnabarinus laccase active site with toxic industrial dyes. J Mol Model. doi:10.1007/s00894-011-1215-0
13. Nirmal Prasad K, Vindal V, Kumar V, Kabra A, Phogat N, Kumar M (2011) Structural and docking studies of Leucaena leucocephala Cinnamoyl CoA reductase. J Mol Model 17:533-541
14. Pal C, Bindu S, Dey S, Alam A, Manish Goyal M, Iqbal S, Maity P, Adhikari SS, Bandyopadhyay U (2010) Gallic acid prevents nonsteroidal anti-inflammatory drug-induced gastropathy in rat by blocking oxidative stress and apoptosis. Free Radic Biol Med 49(2010):258-267
15. Pedretti A, Villa L, Vistoli G (2004) VEGA-An open platform to develop chemo-bioinformatics applications, using plug-in architecture and script programming. J Comput Aided Mater Des 18:167-173
16. Phillips JC, Braun R, Wang W, Gumbart J, Tajkhorshid E, Villa E, Chipot C, Skeel RD, Kale L, Schulten K (2005) Scalable molecular dynamics with NAMD. J Comput Chem 26:1781-1802
17. Phogat N, Vindal V, Kumar V, Inampudi K, Prasad NK (2010) Sequence analysis, in silico modeling and docking studies of Caffeoyl CoA-O-methyltransferase of Populus trichopora. J Mol Model 16:1461-1471
18. Prasit P, Wang Z, Brideau C, Chan CC, Charleson S, Cromlish W, Ethier D, Evans JF, Ford-Hutchinson AW, Gauthier JY, Gordon R, Guay J, Gresser M, Kargman S, Kennedy B, Leblanc Y, Leger S, Mancini J, O'Neill GP, Ouellet M, Percival MD, Perrier H, Riendeau D, Rodger I, Zamboni R (1999) The discovery of rofecoxib, [MK966, Vioxx, 4-(4V-methylsulfonylphenyl)-3-phenyl-2(5H)-furanone], an orally active cyclooxygenase-2 inhibitr. Bioorg Med Chem Lett 9:1773-1778
19. Ramakrishna V, Gopi S, Setty OH (2011) Indian Gooseberry (Phyllanthus emblica L.)-Phytochemistry, Pharmacology, and Therapeutics. In: Gupta V (ed) Medicinal Plants: Phytochemistry, Pharmacology and Therapeutics Vol. 2. Daya Publishers, New Delhi, pp 19-40
20. Reddy TC, Aparoy P, Kishore Babu N, Anil Kumar K, Kumar Kalangi S, Reddanna P (2010) Kinetics and Docking Studies of a COX-2 Inhibitor Isolated from Terminalia bellerica Fruits. Protein Pept Lett 17:1251-1257
21. Sali A, Blundell TL (1993) Comparative protein modeling by satisfaction of spatial restraints. J Mol Biol 234:779-815
22. Subbaramaiah K, Telang N, Ramonetti JT, Araki R, Devito B, Weksker BB, Dannenberg AJ (1996) Transcription of cyclooxygenase-2 is enhanced in transformed mammary epithelial cells. Cancer Res 56:4424-4429
23. Subhashini J, Mahipal SVK, Madhava Reddy C, Mallikarjuna Reddy M, Aparna R, Reddanna P (2004) Biochem Pharmacol 68:453
24. Vane JR, Bakhle YS, Botting RM (1998) Cyclooxygenase 1 and 2. Annu Rev Pharmacol Toxicol 38:97
25. Verdonk ML, Cole JC, Hartshorn MJC, Murray W, Taylor RD (2003) Improved protein-ligand docking using GOLD. Proteins 52:609-623
26. Wang Y, Xiao J, Suzek TO, Zhang J, Wang J, Bryant SH (2009) PubChem: a public information system for analyzing bioactivities of small molecules. Nucleic Acids Res 6:1-11
27. Wiederstein M, Sippl MJ (2007) ProSA-web: interactive web service for the recognition of errors in threedimensional structures of proteins. Nucleic Acids Res 35:407-410
28. Willard L, Ranjan A, Zhang H, Monzavi H, Boyko RF, Sykes BD, Wishart DS (2003) VADAR: a web server for quantitative evaluation of protein structure quality. Nucleic Acids Res 31:3316-3319
29. Zhang F, Altorki NK, Mestre JR, Subbaramaiah K, Dannenberg AJ (1999) Curcumin inhibits cyclooxygenase-2 transcription in bile acid-and phorbol ester-treated human gastrointestinal epithelial cells. Carcinogenesis 20(1999):445-451