Combined use of pharmacophoric models together with drug metabolism and genotoxicity "in silico" studies in the hit finding process

Journal of Computer-Aided Molecular Design

Volumn 27, Issue 1, 2013, Pages 79-90

  Jerez, Ma José ^a   Jerez, Miguel ^b   González García, Coral ^c   Ballester, Sara ^c   Castro, Ana ^a  

^a INSTITUTO DE QUÍMICA MÉDICA   (Spain)

^b UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

^c INSTITUTO DE SALUD CARLOS III   (Spain)

Author keywords

ADME in silico; PDE7; Pharmacophore; T lymphocytes; Toxicity; Virtual screening

Indexed keywords

BIOACTIVITY; CELL PROLIFERATION; DISEASES; IMMUNE SYSTEM; PHARMACODYNAMICS; PROCESS CONTROL;

ADME IN SILICO; ANTI-INFLAMMATORIES; IMMUNE RESPONSE; IN-SILICO; MULTIPLE SCLEROSIS; PDE7; PHARMACOPHORES; RHEUMATOID ARTHRITIS; T LYMPHOCYTES; VIRTUAL SCREENING;

T-CELLS;

BENZENESULFONAMIDE DERIVATIVE; BENZTHIAZIDE; CYCLIC AMP; DIHYDROISOQUINOLINE; GUANINE DERIVATIVE; IMINOTHIADIAZOLE; INTERLEUKIN 4; PHOSPHODIESTERASE VII INHIBITOR; ROLIPRAM; SPIROTRICYCLE; UNCLASSIFIED DRUG;

ANIMAL CELL; ANTIINFLAMMATORY ACTIVITY; ARTICLE; COMPUTER MODEL; CONTROLLED STUDY; CYTOKINE PRODUCTION; DRUG METABOLISM; GENOTOXICITY; IMMUNE RESPONSE; LYMPHOCYTE PROLIFERATION; NONHUMAN; PHARMACOPHORE; PRIORITY JOURNAL; T LYMPHOCYTE; TH2 CELL; VIRTUAL REALITY;

EID: 84874112745     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9627-1     Document Type: Article

References (64)

1. Oprea TI, Matter H (2004) Curr Opin in Chem Biol 8:349
2. Gleeson MP, Modi S, Bender A, Robinson RL, Kirchmair J, Promkatkaew M, Hannongbua S, Glen RC (2012) Curr Pharm Des 18(9):1266
3. Ekins S, Waller CL, Swaan PW, Cruciani G, Wrighton SA, Wikel JH (2000) J Pharmacol Toxicol Methods 44(1):251
4. Lugnier C (2006) Pharmacol Ther 109:366
5. Giembycz MA, Smith SJ (2006) Curr Pharm Des 12:3207
6. Li L, Yee C, Beavo JA (1999) Science 283:848
7. Yang G, McIntyre KW, Towsend RM, Shen HH, Pitts WJ, Dodd JH, Nadler SG, McKinnon M, Watson AJ (2003) J Immunol 171:6414
8. Nakata A, Ogawa K, Sasaki T, Koyama N, Wada K, Kotera J, Kikkawa H, Omori K, Kaminuma O (2002) Clin Exp Immunol 128:460
9. Castro A, Jerez MJ, Gil C, Martinez A (2005) Med Res Rev 25:229
10. Gil C, Campillo NE, Perez DI, Martinez A (2008) Expert Opin Ther Pat 18:1127
11. Martínez A, Castro A, Gil C, Miralpeix M, Segarra V, Doménech T, Beleta J, Palacios JM, Ryder H, Miro X, Bonet C, Casacuberta JM, Azorin F, Pina B, Puigdoménech P (2000) J Med Chem 43:683
12. Castro A, Abasolo MI, Gil C, Segarra V, Martínez A (2000) Eur J Med Chem 36:333
13. Barnes MJ, Cooper N, Davenport RJ, Dyke HJ, Galleway FP, Galvin FCA, Gowers L, Haughan AF, Lowe C, Meissner JWG, Montana JG, Morgan T, Picken CL, Watson RJ (2001) Bioorg Med Chem Lett 11:1081
14. EP 1 193 261 A1 2000
15. Vergne F, Bernardelli P, Lorthiois E, Pham N, Proust E, Oliveira C, Mafroud AK, Royer F, Wrigglesworth R, Schellhaas JK, Barvian MR, Moreau F, Idrissi M, Tertre A, Bertin B, Coupe M, Bernaa P, Soulardc P (2004) Bioorg Med Chem Lett 14:4607
16. Vergne F, Bernardelli P, Lorthiois E, Pham N, Proust E, Oliveira C, Mafroud AK, Ducrot P, Wrigglesworth R, Berlioz-Seux F, Coleon F, Chevalier E, Moreau F, Idrissi M, Tertre A, Descours A, Bernaa P, Lib M (2004) Bioorg Med Chem Lett 14:4615
17. US 2002/0198198 A1 2002
18. Lorthiois E, Bernardelli P, Vergne F, Oliveira C, Mafroud AK, Proust E, Heuze L, Moreau F, Idrissi M, Tertre A, Bertin B, Coupe M, Wrigglesworth R, Descours A, Soulardb P, Berna P (2004) Bioorg Med Chem Lett 14:4623
19. Bernardelli P, Lorthiois E, Vergne F, Oliveira C, Mafroud AK, Proust E, Pham N, Ducrot P, Moreau F, Idrissi M, Tertre A, Bertin B, Coupe M, Chevalier E, Descours A, Berlioz-Seux F, Berna P, Li M (2004) Bioorg Medi Chem Lett 14:4627
20. Bykgulden Lomberg Chemische Farbrik GMBH. WO 02/40449 A1 2002
21. Bykgulden Lomberg Chemische Farbrik GMBH. WO 02/40450 A1 2002
22. SmithKline Beecham Corp. US2002/0156064 2002
23. Catalyst 4.6, Accelerys Inc.: San Diego, CA, 2004
24. http://toxnet.nlm.nih.gov/cgi-bin/sis/htmlgen?GENETOX
25. Ochoa C, Rodríguez J, Rodríguez M, Chana A, Stud M, Alonso-Villalobos P, Martínez-Grueiro MM (1998) Med Chem Res 7:530
26. Martinez A, Castro A, Stud M, Rodriguez J, Cardelus I, Llenas J, Fernandez A, Palacios JM (1999) Med Chem Res 8:171
27. Dorronsoro I, Chana A, Abasolo MI, Castro A, Gil C, Stud M, Martinez A (2004) QSAR 23:89
28. Quiñones C, Caceres J, Stud M, Martinez A (2000) QSAR 19:448
29. Cruciani G, Crivori P, Carrupt PA, Testa B (2000) J Mol Struc THEOCHEM 503:17
30. Cruciani G, Carosati E, De Boeck B, Ethirajulu K, Mackie C, Howe T, Vianello R (2005) J Med Chem 48:6970
31. Kastenholz MA, Pastor M, Cruciani G, Haaksma EEJ, Fox T (2000) J Med Chem 43:3033
32. Kaye J, Porcelli S, Tite J, Jones B, Janeway CA Jr (1983) J Exp Med 158:836
33. Click RE, Benck L, Alter BJ (1972) Cell Immunol 3:156
34. Dorado B, Jerez MJ, Flores N, Martín-Saavedra FM, Durán C, Ballester S (2002) J Immunol 169:3030
35. Portoles P, Rojo J, Golby A, Bonneville M, Gromkowski S, Greenbaum L, Janeway CA Jr, Murphy DB, Bottomly K (1989) J Immunol 142:4169
36. Mosman T (1983) J Immunol Methods 65:55
37. Martín-Saavedra FM, Flores N, Dorado B, Eguiluz C, Bravo B, García-Merino A, Ballester S (2007) Mol Immunol 44:3597
38. McFadden D, Zarembka P (ed) (1974). Academic Press, Nueva York, pp 105-142
39. Hannan EJ, Quinn BG (1979) J R Stat Soc Ser B Stat Methodol 41:190
40. Snyder RD, Pearl GS, Mandakas G, Choy WN, Goodsaid F, Rosenblum IY (2004) Environ Mol Mutagen 43:143
41. Crivori P, Poggesi I (2006) Eur J Med Chem 41:795
42. Cruciani G, Pastor M, Guba, W (2000) Eur J Pharm Sci 11
43. Gil C, Castro A, Jerez MJ, Ke H, Wang H, Ballester S, Gonzalez-Garcia C, Martinez A (2008) Drugs Future 33(Suppl A):228
44. Mosenden R, Tasken K (2011) Cell Signal 23:1009
45. Lingk DS, Chan MA (1990) J Immunol 145:449
46. Brudvik KW, Tasken K (2012) Br J Pharmacol 166:411
47. Castellino F, Germain RN (2006) Annu Rev Immunol 24:519
48. Davis MM, Krogsgaard M, Huse M, Huppa J, Lillemeier BF, Li QJ (2007) Annu Rev Immunol 25:681
49. Romagnani S (2004) J Allergy Clin Immunol 113:395
50. Antoniu SA (2009) BioDrugs 23:241
51. Brandacher G, Margreiter R, Fuchs D (2007) Curr Drug Metab 8:273
52. Heidt S, Segundo DS, Chadha R, Wood KJ (2010) Curr Opin Organ Transplant 15:456
53. Pierson E, Simmons SB, Castelli L, Goverman JM (2012) Immunol Rev 248:205
54. Toh ML, Miossec P (2007) Curr Opin Rheumatol 19:284
55. Annunziato F, Cosmi L, Liotta F, Maggi E, Romagnani S (2009) Nat Rev Rheumatol 5:325
56. Lerner A (2010) Autoimmun Rev 9:144
57. Raz I, Eldor R, Naparstek Y (2005) Trends Biotechnol 23:128
58. Haskins K, Cooke A (2011) Curr Opin Immunol 23:739
59. Farkas A, Kemeny L (2012) Int Immunopharmacol 13:215
60. Slavin AJ, Tarner IH, Nakajima A, Urbanek-Ruiz I, McBride J, Contag CH, Fathman CG (2002) Autoimmun Rev 1:213
61. Ghoreschi K, Rocken M (2004) Curr Drug Targets Inflamm Allergy 3:193
62. McGeachy MJ, Anderton SM (2005) Cytokine 32:81
63. Pierson E, Simmons SB, Castelli L, Goverman JM (2012) Immunol Rev 248:205
64. Oreja-Guevara C, Ramos-Cejudo J, Stark Aroeira L, Chamorro B, Diez-Tejedor E (2012) BMC Neurol 12:95