Binding energy calculation of patchouli alcohol isomer cyclooxygenase complexes suggested as COX-1/COX-2 selective inhibitor

Advances in Bioinformatics

Volumn 2014, Issue , 2014, Pages

  Raharjo, Sentot Joko ^a,b   Mahdi, Chanif ^a   Nurdiana, Nurdiana ^a   Kikuchi, Takheshi ^c   Fatchiyah, Fatchiyah ^a  

^a BRAWIJAYA UNIVERSITY   (Indonesia)

^b Academic of Pharmacy and Food Analysis Putra Indonesia Malang   (Indonesia)

^c RITSUMEIKAN UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

POGOSTEMON CABLIN;

EID: 84914689405     PISSN: 16878027     EISSN: 16878035     Source Type: Journal    
DOI: 10.1155/2014/850628     Document Type: Article

References (21)

1. Raharjo S. J., Retnowati R., Yield increasing of patchouli oils of result steam distillation of patchouli leaf of dewaxing, fermentation, and drying process. Journal Basic Science and Technology 2012 1 3 12 18
2. Raharjo S. J., Fatchiyah F., Virtual screening of compounds from the patchouli oil of Pogostemon herba for COX-1 inhibition. Bioinformation 2013 9 6 321 324 10.6026/97320630009321
3. Li Y.-C., Peng S.-Z., Chen H.-M., Zhang F.-X., Xu P.-P., Xie J.-H., He J.-J., Chen J.-N., Lai X.-P., Su Z.-R., Oral administration of patchouli alcohol isolated from Pogostemonis Herba augments protection against influenza viral infection in mice. International Immunopharmacology 2012 12 1 294 301 10.1016/j.intimp.2011.12.007 2-s2.0-84856087200
4. Xian Y.-F., Li Y.-C., Ip S.-P., Lin Z.-X., Lai X.-P., Su Z.-R., Anti-inflammatory effect of patchouli alcohol isolated from Pogostemonis herba in LPS-stimulated RAW264.7 macrophages. Experimental and Therapeutic Medicine 2011 2 3 545 550 10.3892/etm.2011.233 2-s2.0-79953268050
5. Furse K. E., Pratt D. A., Porter N. A., Lybrand T. P., Molecular dynamics simulations of arachidonic acid complexes with COX-1 and COX-2: insights into equilibrium behavior. Biochemistry 2006 45 10 3189 3205 10.1021/bi052337p 2-s2.0-33644863929
6. Dannhardt G., Laufer S., Structural approaches to explain the selectivity of COX-2 inhibitors: is there a common pharmacophore? Current Medicinal Chemistry 2000 7 11 1101 1112 10.2174/0929867003374237 2-s2.0-0033760250
7. Perrone M. G., Scilimati A., Simone L., Vitale P., Selective COX-1 inhibition: a therapeutic target to be reconsidered. Current Medicinal Chemistry 2010 17 32 3769 3805 10.2174/092986710793205408 2-s2.0-78650657838
8. Raharjo S. J., Mahdi C., Nurdianan N., Nellen W., Fatchiyah F., Patchouli alcohol isomers pogostemon herba predicted virtually. Journal of Biological Researches 2013 18 98 101
9. Raharjo S. J., Mahdi C., Nurdiana N., Fatchiyah F., Virtual screening sesquiterpenoid pogostemon Herba as novel COX-1/COX-2 inhibitor selective. Proceedings of the ICAST 2013 Kumamoto, Japan
10. Rarey M., Kramer B., Lengauer T., Klebe G., A fast flexible docking method using an incremental construction algorithm. Journal of Molecular Biology 1996 261 3 470 489 10.1006/jmbi.1996.0477 2-s2.0-0030599010
11. Azam S. S., Abbasi S. W., Molecular docking studies for the identification of novel melatoninergic inhibitors for acetylserotonin-O-methyltransferase using different docking routines. Theoretical Biology and Medical Modelling 2013 10 1, article 63 10.1186/1742-4682-10-63 2-s2.0-84885994459
12. Haider M. K., Bertrand H.-O., Hubbard R. E., Predicting fragment binding poses using a combined MCSS MM-GBSA approach. Journal of Chemical Information and Modeling 2011 51 5 1092 1105 10.1021/ci100469n 2-s2.0-79960244405
13. Kurumbail R. G., Stevens A. M., Gierse J. K., Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents. Nature 1996 384 19-26 644 648 10.1038/384644a0 2-s2.0-0030461132
14. Lovell S. C., Davis I. W., Arendall W. B. III, de Bakker P. I. W., Word J. M., Prisant M. G., Richardson J. S., Richardson D. C., Structure validation by C α geometry: δ ψ and C β deviation. Proteins: Structure, Function and Genetics 2003 50 3 437 450 10.1002/prot.10286 2-s2.0-0037441653
15. + dependent histone deacetylase Sirt2. MedChemComm 2012 3 2 167 173 10.1039/C1MD00214G
16. Pouplana R., Lozano J. J., Ruiz J., Molecular modelling of the differential interaction between several non-steroidal anti-inflammatory drugs and human prostaglandin endoperoxide H synthase-2 (h-PGHS-2). Journal of Molecular Graphics and Modelling 2002 20 4 329 343 10.1016/S1093-3263(01)00133-4 2-s2.0-0036136418
17. Goodsell D. S., The molecular perspective: cyclooxygenase-2. Stem Cells 2000 18 3 227 229 10.1634/stemcells.18-3-227 2-s2.0-0034120120
18. Simmons D. L., Botting R. M., Hla T., Cyclooxygenase isozymes: the biology of prostaglandin synthesis and inhibition. Pharmacological Reviews 2004 56 3 387 437 10.1124/pr.56.3.3 2-s2.0-4143107932
19. Wan S., Coveney P. V., A comparative study of the COX-1 and COX-2 isozymes bound to lipid membranes. Journal of Computational Chemistry 2009 30 7 1038 1050 10.1002/jcc.21130 2-s2.0-65949120448
20. Campanera J. M., Pouplana R., MMPBSA decomposition of the binding energy throughout a molecular dynamics simulation of amyloid-beta (Abeta10-35) aggregation. Molecules 2010 15 4 2730 2748 10.3390/molecules15042730 2-s2.0-77951841239
21. Srivastava P., Singh V. K., Singh B. D., Srivastava G., Misra B. B., Tripathi V., Screening and identification of salicin compound from Desmodium gangeticum and its in vivo anticancer activity and docking studies with cyclooxygenase (COX) proteins from mus musculus. Journal of Proteomics & Bioinformatics 2013 6 5 109 124 10.4172/jpb.1000269 2-s2.0-84878740612