Multivariate QSAR study on the antimutagenic activity of flavonoids against 3-NFA on Salmonella typhimurium TA98

European Journal of Medicinal Chemistry

Volumn 45, Issue 10, 2010, Pages 4562-4569

  De Melo, Eduardo Borges ^a   Martins, João Paulo Ataide ^b   Jorge, Teresa Cristina Marinho ^a   Friozi, Marcelo Couto ^a   Ferreira, Márcia Miguel Castro ^b  

^a UNIVERSIDADE ESTADUAL DO OESTE DO PARANÁ   (Brazil)

^b UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

Flavonoids; Model validation; OPS; PLS; QSAR

Indexed keywords

2' METHOXYFLAVONE; 6 HYDROXYFLAVONE; 6 METHOXYFLAVONOL; 7 HYDROXYFLAVONE; ANTIMUTAGENIC AGENT; APIGENIN; APIGETRIN; CHRYSIN; FLAVONOID; FLAVONOL; FLUORANTHENE; HESPERETIN; ISORHAMNETIN; KAEMPFEROL; LUTEOLIN; LUTEOLIN 7 GLUCOSIDE; MORIN; MUTAGENIC AGENT; MYRICETIN; NARINGENIN; PRIMULETIN; QUERCETIN; RUTOSIDE; TANGERETIN; UNCLASSIFIED DRUG;

ANTINEOPLASTIC ACTIVITY; ARTICLE; DRUG STRUCTURE; IC 50; MUTAGENICITY; NONHUMAN; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SALMONELLA TYPHIMURIUM;

ALGORITHMS; ANTIMUTAGENIC AGENTS; FLAVONOIDS; FLUORENES; LEAST-SQUARES ANALYSIS; MODELS, BIOLOGICAL; MODELS, MOLECULAR; MUTAGENS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SALMONELLA TYPHIMURIUM;

EID: 77956183045     PISSN: 02235234     EISSN: 17683254     Source Type: Journal    
DOI: 10.1016/j.ejmech.2010.07.017     Document Type: Article

References (40)

1. V. Purohit, and A.K. Basu Chem. Res. Toxicol. 13 2000 673 692
2. R. Edenharder, and X. Tang Food Chem. Toxicol. 35 1997 357 372
3. M.D. Maron, and B.N. Ames Mutat. Res. 113 1983 173 215
4. C.R.M. Silva, and M.M.V. Naves Rev. Nutr. 14 2000 135 143
5. V.M. Oliveira, J.M. Aldrighi, and J.F. Rinaldi Rev. Assoc. Med. Bras. 52 2006 453 459
6. A.S. Tsao, E.S. Kim, and W.K. Hong CA Cancer, J. Clin. 54 2004 150 180
7. J. Lameira, I.G. Medeiros, M. Reis, A.S. Santos, and C.N. Alves Bioorg. Med. Chem. 14 2006 7105 7112
8. M.Y. Heo, S.J. Sohn, and W.W. Au Mutat. Res. Fundam. Mol. Mech. Mutagen. 488 2001 135 150
9. R.F. Teófilo, J.P.A. Martins, and M.M.C. Ferreira J. Chemometr. 23 2009 32 48
10. Pirouette Software Version 4 2007 Informetrix Inc. USA
11. A. Tropsha, P. Gramatica, and V.K. Gombar QSAR Comb. Sci. 22 2003 69 77
12. L. Eriksson, J. Jaworska, A.P. Worth, M.T.D. Cronin, R.M. McDowell, and P. Gramatica Environ. Health Perspect. 111 2003 1361 1375
13. G. Melagraki, A. Afantitis, H. Sarimveis, P.A. Koutentis, J. Markopolus, and O. Igglessi-Markopoulou J. Comput. -Aided Mol. Des. 21 2007 251 267
14. R. Kiralj, and M.M.C. Ferreira J. Braz. Chem. Soc. 20 2009 770 787
15. Organization for Economic Co-Operation and Development Guidance Document on the Validation of (Quantitative) Structure-Activity Relationship [(Q)SAR] Models pp. 154 2007 OECD Paris http://appli1.oecd.org/olis/2007doc.nsf/linkto/ env-jm-mono (2007)2 (accessed: october 2009)
16. A. Golbraikh, and A. Tropsha J. Mol. Grap. Modell. 20 2002 269 276
17. A.O. Aptula, N.G. Jeliazkova, T.W. Schultz, and M.T.D. Cronin QSAR Comb. Chem. 24 2005 385 396
18. DRAGON Software Web Version 3.0 2003 Talete Srl. Italy
19. O. Farkas, J. Jakus, and K. Héberger Molecules 9 2004 1079 1088
20. F.T. Hatch, F.C. Lightstone, and M.E. Colvin Envirom. Mol. Mutagen. 35 2000 279 299
21. R. Todeschini, and V. Consonni Handbook of Molecular Descriptors 2000 Wiley-VCH Weinheim pp. 667
22. A.H. Morales, P.R. Duchowicz, M.Á.C. Pérez, E.A. Castro, M.N.D.S. Cordeiro, and M.P. González Chemom. Intell. Lab. Syst. 81 2006 180 187
23. R. Put, Q.S. Xu, D.L. Massart, and Y.V. Heyden J. Chromatogr. A 1055 2004 11 19
24. B.F. Rasulev, N.D. Abdullaev, V.N. Syrov, and J. Leszczynski QSAR Comb. Chem. 24 2005 1056 1065
25. V. Consonni, R. Todeschini, and M. Pavan J. Chem. Inf. Comp. Sci. 42 2002 682 692
26. M.P. González, C. Terán, M. Teijeira, and M.J. González-Moa Eur. J. Med. Chem. 40 2005 1080 1086
27. Cambridge Structural Database Software Version 5.29-2007 + 1 update November 2007 Cambridge Crystallographic Data Centre England
28. HyperChem Software Version 7.1 2002 Hyper Co. USA
29. Gaussian 03W Software Version 6.0 2003 Gaussian Inc. USA
30. F.A. Molfetta, A.T. Bruni, F.P. Rosseli, and A.B.F. Silva Struct. Chem. 18 2007 49 57
31. Parameter Client Interface 2005 Virtual Computational Chemistry Laboratory http://www.vcclab.org/lab/pclient (accessed: october 2009)
32. ALOGPS Interface Version 2.1 2005 Virtual Computational Chemistry Laboratory http://www.vcclab.org/lab/alogps (accessed: october 2009)
33. M.M.C. Ferreira J. Braz. Chem. Soc. 13 2002 742 753
34. S. Wold, E. Johansson, and M. Cocchi H. Kubinyi, 3D QSAR in Drug Design 2000 Kluwer/Escom Dordrecht 523 550
35. S. Wold, M. Sjöström, and L. Eriksson Chemom. Intell. Lab. Syst. 58 2001 109 130
36. C. Rücker, G. Rücker, and M. Meringer J. Chem. Inf. Model. 47 2007 2345 2357
37. S. Wold, and L. Eriksson H. van de Waterbeemd, Chemometric Methods in Molecular Design 1995 Wiley-VCH Weinheim 309 318
38. A.C. Gaudio, and E. Zandonade Quim. Nova 24 2001 658 671
39. P.P. Roy, J.T. Leonard, and K. Roy Chemom. Intell. Lab. Syst. 90 2008 31 42
40. P.P. Roy, and K. Roy QSAR Comb. Sci. 27 2008 302 313