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Structural investigations of CXCR2 receptor antagonists by CoMFA, CoMSIA and flexible docking studies Cover

Structural investigations of CXCR2 receptor antagonists by CoMFA, CoMSIA and flexible docking studies

Open Access
|Nov 2012

References

  1. 1. A. Zlotnik and O. Yoshie, Chemokines: a new classification system and their role in immunity, Immunity 12 (2000) 121-127; DOI: 10.1016/S1074-7613(00)80165-X.10.1016/S1074-7613(00)80165-X
  2. 2. L. Yang, C. Zhou, L. Guo, G. Morriello, G. Butora, A. Pasternak, W. H. Parsons, S. G. Mills, M. MacCoss, P. P. Vicario, H. Zweerink, J. M. Avala, S. Goval, W. A. Hanlon, M. A. Cascieri and M. S. Springer, Discovery of 3,5-bis(trifluoromethyl) benzyl L-arylglycinamide based potent CCR2 antagonists, Bioorg. Med. Chem. Lett. 16 (2006) 3735-3739; DOI: 10.1016/j.bmcl.2006.04.045.10.1016/j.bmcl.2006.04.04516698264
  3. 3. J. A. Belperio, M. P. Keane, D. A. Arenberg, C. L. Addison, J. E. Ehlert, M. D. Burdick and R. M. Strieter, CXC chemokines in angiogenesis, J. Leukocyte Biol. 68 (2000) 1-8.10.1189/jlb.68.1.1
  4. 4. P. Loetscher, M. Seitz, I. Clark-Lewis, M. Baggiolini and B. Moser, Both interleukin-8 receptors independently mediate chemotaxis: Jurkat cells transfected with IL-8R1 or IL-8R2 migrate in response to IL-8, GROá and NAP-2, FEBS Lett. 341 (1994) 187-192; DOI: 10.1016/0014-5793(94) 80454-0.
  5. 5. J. C. Acosta, A. O’Loghlen, A. Banito, M. V. Guijarro, A. Augert, S. Raguz, M. Fumagalli, M. Da Costa, C. Brown, N. Popov, Y. Takatsu, J. Melamed, F. d’Adda di Fagagna, D. Bernard, E. Hernando and J. Gil, Chemokine signaling via the CXCR2 receptor reinforces senescence, Cell 133 (2008) 1006-1018; DOI: 10.1016/j.cell.2008.03.038.10.1016/j.cell.2008.03.03818555777
  6. 6. J. Busch-Petersen, Small molecule antagonists of the CXCR2 and CXCR1 chemokine receptors as therapeutic agents for the treatment of inflammatory diseases, Curr. Med. Chem. 6 (2006) 1345-1352.10.2174/1568026610606134516918453
  7. 7. R. D. Cramer III, D. E. Patterson and J. D. Bunce, Comparative molecular-field analysis (COMFA). 1. Effect of shape on binding of steroids to carrier proteins, J. Am. Chem. Soc. 110 (1988) 5959-5967; DOI: 10.1021/ja00226a005.10.1021/ja00226a00522148765
  8. 8. G. Klebe, U. Abraham and T. Mietzner, Molecular similarity indexes in a comparative-analysis (COMSIA) of drug molecules to correlate and predict their biological-activity, J. Med. Chem. 37 (1994) 4130-4146; DOI: 10.1021/jm00050a010.10.1021/jm00050a0107990113
  9. 9. B. W. McCleland, R. S. Davis, M. R. Palovich, K. L. Widdowson, M. L. Werner, M. Burman, J. J. Foley, D. B. Schmidt, H. M. Sarau, M. Rogers, K. L. Salyers, P. D.Gorycki, T. J. Roethke, G. J. Stelman, L. M. Azzarano, K. W. Ward and J. Busch-Petersen, Comparison of N,N’-diarylsquaramides and N,N’-diarylureas as antagonists of the CXCR2 chemokine receptor, Bioorg. Med. Chem. Lett. 17 (2007) 1713-1717; DOI: 10.1016/j.bmcl.2006.12.067.10.1016/j.bmcl.2006.12.06717236763
  10. 10. C. Aki, J. Chao, J. A. Ferreira, M. P. Dwyer, Y. Yu, J. Chao, R. J. Merritt, G. Lai, M. Wu, R. W. Hipkin, X. Fan, W. Gonsiorek, J. Fosseta, D. Rindgen, J. Fine, D. Lundell, A. G. Taveras and P. Biju, Diaminocyclobutenediones as potent and orally bioavailable CXCR2 receptor antagonists: SAR in the phenolic amide region, Bioorg. Med. Chem. Lett. 19 (2009) 4446-4449; DOI: 10.1016/ j.bmcl.2009.05.049.10.1016/j.bmcl.2009.05.04919525110
  11. 11. A. Fiser, R. K. Do and A. Sali, Modeling of loops in protein structures, Protein Sci. 9 (2000) 1753-1773; DOI: 10.1110/ps.9.9.1753.10.1110/ps.9.9.1753214471411045621
  12. 12. R. A. Laskowski, J. A. Rullmannn, M. W. MacArthur, R. Kaptein and J. M. Thornton, AQUA and PROCHECK-NMR: programs for checking the quality of protein structures solved by NMR, J. Biomol. NMR 8 (1996) 477-486; DOI: 10.1007/BF00228148.10.1007/BF002281489008363
  13. 13. M. Rarey, B. Kramer, G. Metz, T. Lengauer and G. Klebe, A fast flexible docking method using an incremental construction algorithm, J. Mol. Biol. 261 (1996) 470-489; DOI: 10.1006/jmbi.1996. 0477.
  14. 14. K. M. Gilbert, W. J. Skawinski, M. Misra, K. A. Paris, R. A. Buono, H. M. Deutsch and C. A. Venanzi, Conformational analysis of methylphenidate: comparison of molecular orbital and molecular mechanics methods, J. Comput. Aided Mol. Des. 18 (2004) 719-738; DOI: 10.1007/s10822--004-7610-1.
  15. 15. S. Wold, Cross-validatory estimation of the number of components in factor and principal components models, Technometrics 20 (1978) 397-405.10.1080/00401706.1978.10489693
  16. 16. G. Klebe, The use of composite crystal-field environments in molecular recognition and the de novo design of protein ligands, J. Mol. Biol. 237 (1994) 212-235; DOI: 10.1006/jmbi.1994.1223.10.1006/jmbi.1994.12238126735
  17. 17. R. D. Cramer III, J. D. Bunce, D. E. Patterson and I. S. Frank, Crossvalidation, bootstrapping and partial least squares compared with multiple regression in conventional QSAR studies, Quant. Struct.-Act. Rel. 7 (1988) 18-25; DOI: 10.1002/qsar.19880070105.10.1002/qsar.19880070105
  18. 18. Y. Zhang and J. Skolnick, Scoring function for automated assessment of protein structure template quality, Proteins 57 (2004) 702-710; DOI: 10.1002/prot.20264.10.1002/prot.2026415476259
  19. 19. G. Melagraki, A. Afantitis, H. Sarimveis, P. A. Koutentis, J. Markopoulos and O. Igglessi-Markopoulou, Optimization of biarylpiperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening, J. Comput. Aided Mol. Des. 21 (2007) 251-267; DOI: 10.1007/s10822-007-9112-4.10.1007/s10822-007-9112-417377847
DOI: https://doi.org/10.2478/v10007-012-0029-7 | Journal eISSN: 1846-9558 | Journal ISSN: 1330-0075
Language: English
Page range: 287 - 304
Published on: Nov 6, 2012
Published by: Croatian Pharmaceutical Society
In partnership with: Paradigm Publishing Services
Publication frequency: 4 issues per year
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© 2012 Shravan Kumar Gunda, Rohith Kumar Anugolu, Sri Ramya Tata, Saikh Mahmood, published by Croatian Pharmaceutical Society
This work is licensed under the Creative Commons License.