QSAR analysis for quinoxaline-2-carboxylate 1,4-di-N-oxides as anti-mycobacterial agents

Journal of Molecular Graphics and Modelling

Volumn 28, Issue 1, 2009, Pages 28-36

  Vicente, Esther ^a   Duchowicz, Pablo R ^b   Castro, Eduardo A ^a   Monge, Antonio ^a  

^a UNIVERSITY OF NAVARRA   (Spain)

^b INSTITUTO DE INVESTIGACIONES FISICOQUÍMICAS TEÓRICAS Y APLICADAS INIFTA   (Argentina)

Author keywords

Multivariable linear regression; QSAR; Quinoxaline oxides; Replacement method; Tuberculosis

Indexed keywords

MULTIVARIABLE LINEAR REGRESSION; QSAR; QUINOXALINE OXIDES; REPLACEMENT METHOD; TUBERCULOSIS;

CARBOXYLATION; OXIDES; RAILROAD TRACKS; SULFUR COMPOUNDS;

REGRESSION ANALYSIS;

QUINOXALINE 2 CARBOXYLATE 1,4 DI N OXIDE DERIVATIVE; QUINOXALINE DERIVATIVE; QUINOXALINE OXIDE; TUBERCULOSTATIC AGENT; UNCLASSIFIED DRUG;

ANIMAL CELL; ANTIBACTERIAL ACTIVITY; ARTICLE; DRUG CYTOTOXICITY; DRUG POTENCY; DRUG RESEARCH; DRUG SELECTIVITY; DRUG STRUCTURE; LINEAR REGRESSION ANALYSIS; MACROPHAGE; MINIMUM INHIBITORY CONCENTRATION; MOLECULAR MODEL; MOUSE; MULTIVARIATE ANALYSIS; MYCOBACTERIUM TUBERCULOSIS; NONHUMAN; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; TUBERCULOSIS; VERO CELL;

ANTI-BACTERIAL AGENTS; MOLECULAR STRUCTURE; MYCOBACTERIUM TUBERCULOSIS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUINOXALINES;

MYCOBACTERIUM TUBERCULOSIS;

EID: 69249229903     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2009.03.004     Document Type: Article

References (45)

1. WHO Fact Sheet No. 104, 2007.
2. WHO, Weekly Epidemiological Record No. 15, 2003, 78, 121.
3. J.C. Palomino, S.C. Leao, V. Ritacco, Tuberculosis 2007: From Basic Science to Patient Care, http://www.tuberculosistextbook.com, 2007.
4. Lima L.M., and Barreiro E.J. Curr. Med. Chem. 12 (2005) 23
5. Montoya M.E., Sainz Y., Ortega M.A., De Cerain A.L., and Monge A. FARMACO 53 (1998) 570
6. Sainz Y., Montoya M.E., Martinez-Crespo F.J., Ortega M.A., De Cerain A.L., and Monge A. Arzneimittel-Forsch. 49 (1999) 55
7. Ortega M.A., Sainz Y., Montoya M.E., De Cerain A.L., and Monge A. Pharmazie 54 (1999) 24
8. Ortega M.A., Montoya M.E., Jaso A., Zarranz B., Tirapu I., Aldana I., and Monge A. Pharmazie 56 (2001) 205
9. Ortega M.A., Sainz Y., Montoya M.E., Jaso A., Zarranz B., Aldana I., and Monge A. Arzneimittel-Forsch. 52 (2002) 113
10. Zarranz B., Jaso A., Aldana I., and Monge A. Bioorg. Med. Chem. 11 (2003) 2149
11. Jaso A., Zarranz B., Aldana I., and Monge A. Eur. J. Med. Chem. 38 (2003) 791
12. Jaso A., Zarranz B., Aldana I., and Monge A. J. Med. Chem. 48 (2005) 2019
13. Villar R., Vicente E., Solano B., Pérez-Silanes S., Aldana I., Maddry J.A., Lenaerts A.J., Franzblau S.G., Cho S.-H., Monge A., and Goldman R.C. J. Antimicrob. Chemother. 62 (2008) 547
14. Vicente E., Villar R., Burguete A., Solano B., Pérez-Silanes S., Aldana I., Maddry J.A., Lenaerts A.J., Franzblau S.G., Cho S.-H., Monge A., and Goldman R.C. Antimicrob. Agents Chemother. 52 (2008) 3321
15. Vicente E., Pérez-Silanes S., Lima L.M., Ancizu S., Burguete A., Solano B., Villar R., Aldana I., and Monge A. Bioorg. Med. Chem. 17 (2009) 385
16. Hansch C., and Leo A. Exploring QSAR. Fundamentals and Applications in Chemistry and Biology (1995), American Chemical Society, Washington, DC
17. Verma R.P., and Hansch C. Chembiochem 5 (2004) 1188
18. Katritzky A.R., Lobanov V.S., and Karelson M. Chem. Soc. Rev. 24 (1995) 279
19. Carta A., Paglietti G., Nikookar M.E.R., Sanna P., Sechi L., and Zanetti S. Eur. J. Med. Chem. 37 (2002) 355
20. Carta A., Loriga M., Paglietti G., Mattana A., Fiori P.L., Mollicotti P., Sechi L., and Zanetti S. Eur. J. Med. Chem. 39 (2004) 195
21. Carta A., Corona P., and Loriga M. Curr. Med. Chem. 12 (2005) 2259
22. Goldman R.C., Laughon B.E., Reynolds R.C., Secrist III J.A., Maddry J.A., Guie M.A., Poffenberger A.C., Kwong C.A., and Ananthan S. Infect. Disord. Drug Targets 7 (2007) 92
23. TAACF, http://www.taacf.org (December 2008).
24. Hyperchem 6.03 (Hypercube), http://www.hyper.com.
25. Milano Chemometrics and QSAR Research Group, http://michem.disat.unimib.it/chm.
26. Duchowicz P.R., Castro E.A., Fernandez F.M., and González M.P. Chem. Phys. Lett. 412 (2005) 376
27. Duchowicz P.R., Castro E.A., and Fernandez F.M. MATCH-Commun. Math. Comput. Chem. 55 (2006) 179
28. Duchowicz P.R., Fernandez M., Caballero J., Castro E.A., and Fernandez F.M. Bioorg. Med. Chem. 14 (2006) 5876
29. Helguera A.M., Duchowicz P.R., Pérez M.A.C., Castro E.A., Cordeiro M.N.D.S., and González M.P. Chemometr. Intell. Lab. 81 (2006) 180
30. So S.S., and Karplus M. J. Med. Chem. 39 (1996) 1521
31. Matlab 7.0, The MathWorks Inc.
32. Kubinyi H. Quant. Struct.-Act. Relat. 13 (1994) 285
33. Kubinyi H. Quant. Struct.-Act. Relat. 13 (1994) 393
34. Randic M. J. Chem. Inform. Comput. Sci. 31 (1991) 311
35. Wold S., and Eriksson L. Statistical validation of QSAR results. In: van de Waterbeemd H. (Ed). Cheometrics Methods in Molecular Design (1995), VCH, Weinheim 309
36. Hawkins D.M., Basak S.C., and Mills D. J. Chem. Inform. Comput. Sci. 43 (2003) 579
37. Golbraikh A., and Tropsha A. J. Mol. Graph. Model. 20 (2002) 269
38. Harary F. Graph Theory (1969), Addison-Wesley, Reading, MA
39. Moreau G., and Broto P. Nouv. J. Chim. (New J. Chem.) 4 (1980) 359
40. Burden F.R. J. Chem. Inform. Comput. Sci. 29 (1989) 225
41. Silverman B.D. J. Chem. Inform. Comput. Sci. 40 (2000) 1470
42. Consonni V., and Todeschini R. Rational Approaches to Drug Design (2001), Prous Science, Barcelona pp. 235
43. Schuur J.H., Selzer P., and Gasteiger J. J. Chem. Inform. Comput. Sci. 36 (1996) 334
44. Consonni V., Todeschini R., Pavan M., and Gramatica P. J. Chem. Inform. Comput. Sci. 42 (2002) 693
45. Draper N.R., and Smith H. Applied Regression Analysis (1981), John Wiley & Sons, New York