Structure-based prediction of Mycobacterium tuberculosis shikimate kinase inhibitors by high-throughput virtual screening

Bioorganic and Medicinal Chemistry Letters

Volumn 18, Issue 11, 2008, Pages 3152-3157

  Segura Cabrera, Aldo ^a   Rodríguez Pérez, Mario A ^a  

^a INSTITUTO POLITÉCNICO NACIONAL   (Mexico)

Author keywords

Mycobacterium tuberculosis; Shikimate kinase inhibitors; Structure based drug design; Tetrazole; Triazole

Indexed keywords

ENZYME INHIBITOR; NUCLEOSIDE MONOPHOSPHATE KINASE; SHIKIMATE KINASE INHIBITOR; TRIAZOLE;

ARTICLE; COMPUTER PROGRAM; CRYSTAL STRUCTURE; ENZYME STRUCTURE; MYCOBACTERIUM TUBERCULOSIS; NONHUMAN; SIMULATION; X RAY CRYSTALLOGRAPHY;

ANTITUBERCULAR AGENTS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; DRUG EVALUATION, PRECLINICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; MYCOBACTERIUM TUBERCULOSIS; PHOSPHOTRANSFERASES (ALCOHOL GROUP ACCEPTOR); SOFTWARE; STRUCTURE-ACTIVITY RELATIONSHIP; TETRAZOLES; TRIAZOLES;

MYCOBACTERIUM TUBERCULOSIS;

EID: 44249107292     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2008.05.003     Document Type: Article

References (37)

1. WHO. Anti-tuberculosis drug resistance in the world. Report No. 4. WHO, Geneva, Switzerland, 2008.
2. Cole S.T., Brosch R., Parkhill J., Garnier T., Churcher C., and Harris D. Nature 393 (1998) 537
3. Lamichhane G., Zignol M., Blades N.J., Geiman D.E., Dougherty A., Grosset J., Broman K.W., and Bishai W.R. Proc. Natl. Acad. Sci. U.S.A. 100 (2003) 7213
4. Lamichhane G., Tyagi S., and Bishai W.R.R. Infect. Immun. 73 (2005) 2533
5. Sassetti C.M., Boyd D.H., and Rubin E.J. Mol. Microbiol. 48 (2003) 77
6. Sassetti C.M., and Rubin E.J. Proc. Natl. Acad. Sci. U.S.A. 100 (2003) 12989
7. McKinney J.D., Höner zu Bentrup K., Muñoz-Elías E.J., Miczak A., Chen B., Chan W.T., Swenson D., Sacchettini J.C., Jacobs Jr. W.R., and Russell D.G. Nature 406 (2000) 735
8. Glickman M.S., Cox J.S., and Jacobs Jr. W.R. Mol. Cell 5 (2000) 717
9. Dahl J.L., Kraus C.N., Boshoff H.I., Doan B., Foley K., Avarbock D., Kaplan G., Mizrahi V., Rubin H., and Barry III C.E. Proc. Natl. Acad. Sci. U.S.A. 100 (2003) 10026
10. Park H.D., Guinn K.M., Harrell M.I., Liao R., Voskuil M.I., Tompa M., Schoolnik G.K., and Sherman D.R. Mol. Microbiol. 48 (2003) 833
11. Parish T., and Stoker N.G. Microbiology 148 (2002) 3069
12. Kishore G.M., and Shah D.M. Annu. Rev. Biochem. 57 (1988) 627
13. Roberts F., Roberts C.W., Johnson J.J., Kyle D.E., Krell T., Coggins J.R., Coombs G.H., Milhous W.K., Tzipori S., Ferguson D.J., Chakrabarti D., and McLeod R. Nature 393 (1998) 801
14. Haslam E. Shikimic Acid: Metabolism and Metabolites (1993), John Wiley & Sons, Chichester, United Kingdom
15. Herrmann K.M., and Weaver L.M. Annu. Rev. Plant Physiol. Plant Mol. Biol. 50 (1999) 473
16. Bentley R. Crit. Rev. Biochem. Mol. Biol. 25 (1990) 307
17. Davies G.M., Barrett-Bee K.J., Jude D.A., Lehan M., Nichols W.W., Pinder P.E., Thain J.L., Watkins W.J., and Wilson R.G. Antimicrob. Agents Chemother. 38 (1994) 403
18. Berlyn M.B., and Giles N.H. J. Bacteriol. 99 (1969) 222
19. Yan H., and Ysai M.D. Adv. Enzymol. Relat. Areas Mol. Biol. 73 (1999) 103
20. Gu Y., Reshetnikova L., Li Y., Wu Y., Yan H., Singh S., and Ji X.J. Mol. Biol. 319 (2002) 779
21. Dhaliwal B., Nichols C.E., Ren J., Lockyer M., Charles I., Hawkins A.R., and Stammers D.K. FEBS Lett. 574 (2004) 49
22. Pereira J.H., de Oliveira J.S., Canduri F., Dias M.V., Palma M.S., Basso L.A., Santos D.S., and de Azevedo Jr. W.F. Acta Crystallogr. D Biol. Crystallogr. 60 (2004) 2310
23. Gan J., Gu Y., Li Y., Yan H., and Ji X. Biochemistry 45 (2006) 8539
24. Hartmann M.D., Bourenkov G.P., Oberschall A., Strizhov N., and Bartunik H.D. J. Mol. Biol. 364 (2006) 411
25. Krell T., Maclean J., Boam D.J., Cooper A., Resmini M., Brocklehurst K., Kelly S.M., Price N.C., Lapthorn A.J., and Coggins J.R. Protein Sci. 10 (2001) 1137
26. Zsoldos, Z.; Reid, D.; Simon, A.; Sadjad, S. B.; Johnson, A. P. J. Mol. Graph. Model. 2006, 7, 421. Available from: .
27. Dias M.V., Faím L.M., Vasconcelos I.B., de Oliveira J.S., Basso L.A., Santos D.S., and de Azevedo Jr. W.F. Acta Crystallogr. Sect. F Struct. Biol. Crystallogr. Commun. 63 (2007) 1
28. Miteva M., Violas S., Montes M., Gomez D., Tuffery P., and Villoutreix B.O. Nucleic Acids Res. 34 (2006) 738
29. Lipinski C.A., Lombardo F., Dominy B.W., and Feeney P.J. Adv. Drug Deliv. Rev. 23 (1997) 3
30. Clark A.M., and Labute P. J. Chem. Inf. Model. 47 (2007) 1933
31. Berman H.M., Battistuz T., Bhat T.N., Bluhm W.F., Bourne P.E., Burkhardt K., FENA Z., Gilliland G.L., Iype L., Jain S., Fagan P., Marvin J., Padilla D., Ravichandran V., Schneider B., Thanki N., Weissig H., Westbrook J.D., and Zardecki C. Acta Crystallogr. D Biol. Crystallogr. 58 (2002) 899
32. Wallace A.C., Laskowski R.A., and Thornton J.M. Protein Eng. 8 (1995) 127
33. Armougom F., Moretti S., Poirot O., Audic S., Dumas P., Schaeli B., Keduas V., and Notredame C. Nucleic Acids Res. 34 (2006) 604
34. Raviglione M., and Smith I. N. Engl. J. Med. 356 (2007) 656
35. Ramaswamy S., and Musser J.M. Tuberculosis Lung Dis. 79 (1998) 3
36. Mouton J.W. Infection 27 (1999) 24
37. Rubinstein E. Infection 27 (1999) 32