A novel QSAR model for predicting the inhibition of CXCR3 receptor by 4-N-aryl-[1,4] diazepane ureas

European Journal of Medicinal Chemistry

Volumn 44, Issue 2, 2009, Pages 877-884

  Afantitis, Antreas ^a,b   Melagraki, Georgia ^b,c   Sarimveis, Haralambos ^c   Igglessi Markopoulou, Olga ^c   Kollias, George ^a  

^a BIOMEDICAL SCIENCES RESEARCH CENTER ALEXANDER FLEMING   (Greece)

^b NOVAMECHANICS LTD   (Cyprus)

^c NATIONAL TECHNICAL UNIVERSITY OF ATHENS   (Greece)

Author keywords

CXCR3; Inflammatory diseases; Molecular modeling; QSAR

Indexed keywords

CHEMOKINE RECEPTOR ANTAGONIST; CHEMOKINE RECEPTOR CXCR3; POLYCYCLIC AROMATIC HYDROCARBON DERIVATIVE; UREA DERIVATIVE;

ARTICLE; DATA BASE; DRUG STRUCTURE; EVALUATION; INHIBITION KINETICS; MOLECULAR MODEL; MULTIPLE LINEAR REGRESSION ANALYSIS; PHYSICAL CHEMISTRY; PREDICTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

DRUG DESIGN; HUMANS; LINEAR MODELS; MODELS, MOLECULAR; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RECEPTORS, CXCR3; UREA;

EID: 60149104848     PISSN: 02235234     EISSN: 17683254     Source Type: Journal    
DOI: 10.1016/j.ejmech.2008.05.028     Document Type: Article

References (47)

1. Camarda K.V., and Maranas C.D. Ind. Eng. Chem. Res. 38 (1999) 1884-1892
2. Agrafiotis D.K., Bandyopadhyay D., Wegner J.K., and van Vlijmen H. J. Chem. Inf. Model. 47 (2007) 1279-1293
3. Duchowicz P.R., Talevi A., Bellera C., Bruno-Blanch L.E., and Castro E.A. Bioorg. Med. Chem. 15 (2007) 3711-3719
4. Melagraki G., Afantitis A., Sarimveis H., Igglessi-Markopoulou O., and Alexandridis A. Mol. Divers. 10 (2006) 213-221
5. Castilho M.S., Guido R.V.C., and Andricopulo A.D. Bioorg. Med. Chem. 15 (2007) 6242-6252
6. Jalali-Heravi M., and Kyani A. Eur. J. Med. Chem. 42 (2007) 649-659
7. Deswal S., and Roy N. Eur. J. Med. Chem. 42 (2007) 463-470
8. Xia B., Ma W., Zheng B., Zhang X., and Fan B. Eur. J. Med. Chem. (2007) 10.1016/j.ejmech.2007.09.004
9. Loetscher M., Gerber B., Loetscher P., Jones S.A., Piali L., Clark-Lewis I., Baggioloni M., and Moser B.J. Exp. Med. 184 (1996) 963-969
10. Watson R.J., Allen D.R., Birch H.L., Chapman G.A., Galvin F.C., Jopling L.A., Knight R.L., Meier D., Oliver K., Meissner J.W.G., Owen D.A., Thomas E.J., Tremayne N., and Williams S.C. Bioorg. Med. Chem. Lett. 18 (2007) 147-151
11. Allen D.R., Bolt A., Chapman G.A., Knight R.L., Meissner J.W.G., Owen D.A., and Watson R.J. Bioorg. Med. Chem. Lett. 17 (2007) 697-701
12. Cole A.G., Stroke I.L., Brescia M.-R., Simhadri S., Zhang J.J., Hussain Z., Snider M., Haskell C., Ribeiro S., Appell K.C., Henderson I., and Webb M.L. Bioorg. Med. Chem. Lett. 16 (2006) 200-203
13. Aher Y.D., Agrawal A., Bharatam P.V., and Garg P. J. Mol. Model. 13 (2007) 519-529
14. Afantitis A., Melagraki G., Sarimveis H., Koutentis P.A., Markopoulos J., and Igglessi-Markopoulou O. J. Comput. Aided Mol. Des. 20 (2006) 83-95
15. Khlebnikov A.I., Schepetkin I.A., and Quinn M.T. Bioorg. Med. Chem. 14 (2006) 352-365
16. Bhonsle J.B., Wang Z.-X., Tamamura H., Fujii N., Peiper S.C., and Trent J.O. QSAR Comb. Sci. 24 (2005) 620-630
17. SciFinder 2007 & Scopus (accessed 10 March 2008).
18. Topix.
19. Chem3D.
20. Kennard R.W., and Stone L.A. Technometrics 11 (1969) 137-148
21. Chakraborti A.K., Gopalakrishnan B., Elizabeth Sobhia M., and Malde A. Eur. J. Med. Chem. 38 (2003) 975-982
22. Melagraki G., Afantitis A., Sarimveis H., Koutentis P.A., Markopoulos J., and Igglessi-Markopoulou O. J. Comput. Aided Mol. Des. 21 (2007) 251-267
23. Afantitis A., Melagraki G., Sarimveis H., Koutentis P.A., Markopoulos J., and Igglessi-Markopoulou O. Bioorg. Med. Chem. 14 (2006) 6686-6694
24. Afantitis A., Melagraki G., Sarimveis H., Koutentis P.A., Markopoulos J., and Igglessi-Markopoulou O. QSAR Comb. Sci. 25 (2006) 928-935
25. Ghosh P., Thanadath M., and Bagchi M.C. Mol. Divers. 10 (2006) 415-427
26. Fossa P., Mosti L., Bondavalli F., Schenone S., Ranise A., Casolino C., and Forina M. Bioorg. Med. Chem. 14 (2006) 1348-1363
27. Melagraki G., Afantitis A., Sarimveis H., Koutentis P.A., Markopoulos J., and Igglessi-Markopoulou O. Bioorg. Med. Chem. 15 (2007) 7237-7247
28. Wu W., Walczak B., Massart D.L., Heuerding S., Erni F., Last I.R., and Prebble K.A. Chemometr. Intell. Lab. Syst. 33 (1996) 35-46
29. Todeschini R., and Consonni V. Handbook of Molecular Descriptors (2000), Wiley-VCH, Weinheim
30. Guyon I., and Elisseeff A. J. Mach. Learn. Res. 3 (2003) 1157-1182
31. Tropsha A., Gramatica P., and Gombar V.K. QSAR Comb. Sci. 22 (2003) 69-77
32. Golbraikh A., and Tropsha A. J. Mol. Graph. Model. 20 (2002) 269-276
33. Baumann K. Trends Anal. Chem. 22 (2003) 395-406
34. Pramod C., Nair M., and Sobhia E. Eur. J. Med. Chem. 43 (2008) 293-299
35. Jalali-Heravi M., Asadollahi-Baboli M., and Shahbazikhah P. Eur. J. Med. Chem. 43 (2008) 548-556
36. Afantitis A., Melagraki G., Sarimveis H., Koutentis P.A., Markopoulos J., and Igglessi-Markopoulou O. Mol. Divers. 10 (2006) 405-414
37. Todeschini R., Consonni V., Mauri A., and Pavan M. Anal. Chim. Acta 515 (2004) 199-208
38. In: Devillers J., and Balaban A.T. (Eds). Topological Indices and Related Descriptors in QSAR and QSPR (1999), Gordon and Breach Science Publishers, The Netherlands 455-489
39. Afantitis A., Melagraki G., Sarimveis H., Igglessi-Markopoulou O., and Supuran C.T. Bioorg. Med. Chem. 14 (2006) 1108-1114
40. Konstantinova E.V. Electron. Notes Discrete Math. 21 (2005) 329-351
41. Mannhold R., and Petrauskas A. QSAR Comb. Sci. 22 (2003) 466-475
42. Zhou Y., Zhu L., Tang Y., and Ye D. Eur. J. Med. Chem. 42 (2007) 977-984
43. Matysiak J. Eur. J. Med. Chem. 42 (2007) 940-947
44. Hewitt M., Cronin M.T.D., Madden J.C., Rowe P.H., Johnson C., Obi A., and Enoch S.J. J. Chem. Inf. Model. 47 (2007) 1460-1468
45. Yap C.W., Li H., Ji Z.L., and Chen Y.Z. Mini Rev. Med. Chem. 11 (2007) 1097-1107
46. Guido R.V.C., Oliva G., and Andricopulo A.D. Curr. Med. Chem. 15 (2008) 37-46
47. Muegge I., and Oloff S. Drug Discov. Today Technol. 3 (2006) 405-411