Application of molecular topology to the search of novel NSAIDs: Experimental validation of activity

Letters in Drug Design and Discovery

Volumn 7, Issue 6, 2010, Pages 438-445

  Galvez Llompart, María ^a   Giner, Rosa M ^a   Recio, María C ^a   Candeletti, Sanzio ^b   Garcia Domenech, Ramón ^a  

^a UNIVERSITY OF VALENCIA   (Spain)

^b UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

COX 1 and COX 2 inhibitors; Linear discriminant analisis; Molecular topology; Nonsteroidal antinflammatory

Indexed keywords

1,3 BIS(BENZYLOXYCARBONYL) 2 METHYL 2 THIOPSEUDOUREA; 2 CHLORO 2',6' ACETOXYLIDIDE; 4,6 DICHLORO 2 METHYLTHIO 5 PHENYLPYRIMIDINE; INDOMETACIN; NONSTEROID ANTIINFLAMMATORY AGENT; TRANS 1,3 DIPHENYL 2 PROPEN 1 OL; UNCLASSIFIED DRUG;

ANIMAL CELL; ANIMAL EXPERIMENT; ANIMAL MODEL; ANTIINFLAMMATORY ACTIVITY; ARTICLE; CHEMICAL STRUCTURE; COMPUTER MODEL; CONTROLLED STUDY; CYTOTOXICITY; DATA BASE; FEMALE; IN VITRO STUDY; IN VIVO STUDY; MATHEMATICAL MODEL; MOUSE; NONHUMAN; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; VALIDATION STUDY;

EID: 77954691488     PISSN: 15701808     EISSN: None     Source Type: Journal    
DOI: 10.2174/157018010791306597     Document Type: Article

References (19)

1. Bruno-Blanch, L.; Gálvez, J.; García-Domenech, R. Topological virtual screening: a way to find new anticonvulsant drugs from chemical diversity. Bioorg. Med. Chem. Lett., 2003, 13(16), 2749-2754.
2. Duart, M.J.; Anton-Fos, G.M.; Aleman, P.A.; Gay-Roig, J.B.; Gonzalez-Rosende, M.E.; Galvez, J.; Garcia-Domenech, R. Application of a mathematical topological pattern of antihistaminic activity for the selection of new drug candidates and pharmacology assays. J. Med. Chem., 2006, 49, 3667-3673.
3. Garcia-Domenech, R.; Galvez, J.; de Julian-Ortiz, J.V.; Pogliani, L. Some new trends in chemical graph theory. Chem. Rev., 2008, 108(3), 1127-1169.
4. Devillers, J.; Balaban, A.T.; Eds. Topological Indices and Related Descriptors in QSAR and QSPR; Gordon and Breach Science Publishers: Singapore, 1999.
5. Gálvez, J.; García-Domenech, R.; de Julián-Ortiz, V.; Soler, R. Topological approach to drug design. J. Chem. Inf. Comput. Sci., 1995, 35, 272-284.
6. de Gregorio-Alapont, C.; García-Domenech, R.; Gálvez, J.; Ros, M.J.; Wolski, S.; García, M.D. Molecular topology: a useful tool for the search of new antibacterials. Bioorg. Med. Chem. Lett., 2000, 10(17), 2033-2036.
7. Ríos-Santamarina, I.; García-Domenech, R.; Gálvez, J.; Cortijo, J.; Santamaría, P.; Morcillo, E. New bronchodilators selected by molecular topology. Bioorg. Med. Chem. Lett., 1998, 8(5), 477-482.
8. Gálvez, J.; Gomez-Lechón, M.J.; García-Domenech, R.; Castell, J.V. New cytostatic agents obtained by molecular topology. Bioorg. Med. Chem. Lett., 1996, 6(19), 2301-2306.
9. Roy, K. Topological descriptors in drug design and modeling studies. Mol. Divers., 2004, 8, 321-323.
10. Todeschini, R.; Consonni, V. Handbook of Molecular Descriptors; Wiley-VCH: Weinheim (GER), 2000.
11. Wold, S.; Eriksson, L. In: Statistical Validation of QSAR Results. Chemometric Methods in Molecular Design; Van de Waterbeemd, H., Ed.; VCH: New York, 1995, Vol. 2, pp. 309-318.
12. Dixon, W.J.; Brown, M.B.; Engelman, L.; Jennrich, R.I. BMDP Statistical Software Manual; University of California Press: San Francisco, 1990.
13. Galvez, J.; Garcia-Domenech, R.; de Gregorio Alapont, C.; de Julian-Ortiz, J.V.; Popa, L. Pharmacological distribution diagrams: a tool for de novo drug design. J. Mol. Graph., 1996, 14(5), 272-276.
14. Mosmann, T. Rapid colorimetric assay for cellular growth and survival: application to proliferation and cytotoxicity assays. J. Immunol. Methods, 1983, 65, 55-63.
15. Tarpey, M.; Wink, D.; Grishman, M. Methods for detection of reactive metabolites of oxygen and nitrogen: in vitro and in vivo considerations. Am. J. Physiol. Regul. Integr. Comp. Physiol., 2004, 286, 431-444.
16. Sugishita, E.; Amagaya, S.; Ogihara, Y. Studies on the mechanism of antinflammatory activities of papyriogenin A and papyriogenin C. J. Pharmacobiodyn., 1983, 6, 287-294.
17. De Young, L.M.; Kheifets, J.B.; Ballaron, S.J.; Young, J. M. Edema and cell infiltration in the phorbol ester-treated mouse ear are temporally separate and can be differentially modulated by pharmacologic agents. Agents Actions, 1989, 26, 335-341.
18. Giner, R.M.; Villalba, M.L.; Recio, M.C.; Máñez, S.; Cerdá-Nicolás, M.; Ríos, J.L. Antinflammatory glycoterpenoids from Scrophularia auriculata. Eur. J. Pharmacol., 2000, 389, 243-252.
19. Benanti, G. Lysine salt of 4-diphenylacetic acid and its ophthalmic formulations. U.S. Patent 4, 797,423, January 10, 1989.