Computer-aided drug design of novel pla2 Inhibitor Candidates for Treatment of Snakebite

Journal of Biomolecular Structure and Dynamics

Volumn 27, Issue 1, 2009, Pages 27-35

  Hage Melim, Lorane Izabel da S ^a   da Silva, Carlos Henrique T de P ^a   Semighini, Evandro P ^a   Taft, Carlton A ^b   Sampaio, Suely V ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b CENTRO BRASILEIRO DE PESQUISAS FÍSICAS   (Brazil)

Author keywords

Bothrops jararacussu; Docking; Molecular interaction field; Pharmacophore; Phospholipase A2 inhibitors; Snake venom; Virtual screening

Indexed keywords

BATROXOBIN; PHOSPHOLIPASE A2; PHOSPHOLIPASE A2 INHIBITOR;

ARTICLE; COMPUTER AIDED DESIGN; DRUG DESIGN; ENZYME INHIBITOR INTERACTION; HYDROGEN BOND; MOLECULAR DOCKING; MOLECULAR INTERACTION; MOLECULAR MODEL; PRIORITY JOURNAL; SEQUENCE HOMOLOGY; SNAKEBITE;

BOTHROPS JARARACUSSU; VIPERIDAE;

EID: 67650429970     PISSN: 07391102     EISSN: 15380254     Source Type: Journal    
DOI: 10.1080/07391102.2009.10507293     Document Type: Article

References (39)

1. Gutiérrez, J. M., and Lomonte, B., 1995. Toxicon, 33:1405–1424.
2. Soares, A. M., Fontes, M. R., and Giglio, J. R., 2004. Curr Organ Chem, 8:1677–1690.
3. Teixeira, C. F. P., Landucci, E. C. T., Antunes, E., Chacur, M., and Cury, Y., 2003. Toxicon, 42:947–962.
4. Karalliedde, L., 1995. Animal Toxins Br J Anaesth, 74:319–327.
5. Ticli, F. K., Hage, L. I. S., Cambraia, R. S., Pereira, P. S., Magro, A. J., Fontes, M. R. M., Stábeli, R. G., Giglio, J. R., França, S. C., Soares, A. M., and Sampaio, S. V., 2005. Toxicon, 46:318–327.
6. Murakami, M. T., Viçoti, M. M., Abrego, J. R. B., Lourenzoni, M. R., Cintra, A. C. O., Arruda, E. Z., Tomaz, M. A., Melo, P. A., and Arni, R. K., 2007. Toxicon, 49:378–387.
7. Taft, C. A., and Silva, C. H.T. P., eds. 2007. Current Methods in Medicinal Chemistry and Biological Physics, Vol. Vol. 1, Kerala, India:Research Signpost. (a), In (b) International Invited MiniReview:Taft, C. A., Silva, V. B., C. H. T. P. J Pharm Sci 97, 1089–1098 (2008)
8. Silva, V. B., Kawano, D. F., Gomes, A., de Silveira, Carvalho I., Taft, C. A., and Silva, C. H. T. P., 2008. J Phys Chem A, (in press)
9. Silva, V. B., Taft, C. A., and Silva, C. H.T. P., 2008. J Phys Chem, 112:2007–2011.
10. Silva, C. H. T. P., Carvalho, I., and Taft, C. A., 2007. J Biom Struc Dyn, 24:515–523.
11. Invited International Review:. 2006. Curr Computer-Aided Drug Des, 2:307–324. Taft, C. A., Silva, C. H. T. P
12. Lengauer, T., Lemmen, C., Rarey, M., and Zimmermann, M., 2004. Drug Discov Today, 9:27–34.
13. O'Brien, S. E., and Groot, M. J., 2005. J Med Chem, 48:1287–1291.
14. Marcussi, S., Santana, C. D., Oliveira, C. Z., Rueda, A. O., Menaldo, D. L., Beleboni, R., Stabeli, R. G., Giglio, J. R., Fontes, M. R. M., and Soares, A. M., 2007. Current Topics in Med Chem, 7:743–756.
15. Barton, G., and Sternberg, M. J. E., 1987. J Mol Biol, 198:327
16. 2005. Insight II User Guide. San Diego, CA:Accelrys.
17. Sali, A., and Blundell, T. L., 1990. J Mol Biol, 212:403
18. Laskowski, R. A., MacArthur, M. W., and Thornton, J. M., 1993. J Appl Cryst, 26:283–291.
19. Vriend, G., and Sander, C., 1993. J Appl Cryst, 26:47–60.
20. Nissink, J. W., Murray, C., Hartshom, M., Verdonk, M. L., Cole, J. C., and Taylor, R. A., 2002. Proteins, 49:457–471.
21. Goodford, P. J., 1985. J Med Chem, 28:849–857.
22. 2006. DEREK v. 10.0 User Guide; Leeds, U. K.:LHASA Limited.
23. Richmond, N. J., Abrams, C. A., Wolohan, P. R. N., Abrahamian, E., Willett, P., and Clark, R. D., 2006. J Comput-Aided Mol Des, 20:567–587.
24. Schneidman-Duhovny, D., Dror, O., Inbar, Y., Nussinov, R., and Wolfson, H., 2008. J Nucleic Acids Research, 36:W223–W228.
25. ADME/Tox WEB. http://www.pharma-algorithms.com/admetoxweb_manual.htm
26. Kini, R. M., 2003. Toxicon, 42:827–840.
27. Ownby, C. L., Selistre de Araujo, H. S., White, S. P., and Fletcher, J. E., 1999. Toxicon, 37:411–445.
28. Martz, W., 1992. Toxicon, 30:1131–1142.
29. Mors, W. B., Nascimento, M. C., Pereira, B. M., and Pereira, N. A., 2000. Phytochemistry, 55:627–642.
30. Batina, M. F., Cintra, A. C. O., Veronese, E. L., Lavrador, M. A., Giglio, J. R., Pereira, P. S., Dias, D. A., França, S. C., and Sampaio, S. V., 2000. Planta Med, 66:424–428.
31. Borges, M. H., Soares, A. M., Rodrigues, V. M., Andrião-Escarso, S. H., Diniz, H., Hamaguchi, A., Quintero, A., Lizano, S., Gutiérrez, J. M., Giglio, J. R., and Homsi-Brandeburgo, M. I., 2000. Comp Biochem Physiol, 127:21–30.
32. Borges, M. H., Soares, A. M., Rodrigues, V. M., Oliveira, F., Fransheschi, A. M., Rucavado, A., Giglio, J. R., and Homsi-Brandeburgo, M. I., 2001. Toxicon, 39:1863–1869.
33. Biondo, R., Pereira, A. M. S., Marcussi, S., Pereira, P. S., França, S. C., and Soares, A. M., 2003. Biochimie, 85:1017–1025.
34. Waterbeemd, H. van de, and Gifford, E., 2003. Nature Reviews, 2:192–204.
35. Lipinski, C. A., Lombardo, F., Dominy, B. W., and Feeney, P. J., 1997. Adv Drug Del Revs, 23:325
36. Barratt, M. D., Basketter, D. A., and Roberts, D. W., 1994. Toxicology in Vitro, 8:823–826.
37. Marchand, B., Barbier, P., Ducombs, G., Foussereau, J., Martin, P., and Benezra, C., 1982. Arch Dermatol Res, 272:61–66.
38. Payne, M. P., and Walsh, P. T., 1994. J Chem Inf Comput Sci, 34:154–161.
39. Basketter, D. A., and Scholes, E. W., 1992. Food Chem Toxicol, 30:65–69.