Journal of Biomedicine and Biotechnology
Volume 2008 (2008), Article ID 837653, 9 pages
doi:10.1155/2008/837653
Research Article

Receptor Guided 3D-QSAR: A Useful Approach for Designing of IGF-1R Inhibitors

Future Fusion Technology Division, Computational Science Center, Korea Institute of Science and Technology, P.O. Box 131, Cheongryang, Seoul 130-650, South Korea

Received 16 August 2007; Accepted 17 December 2007

Academic Editor: Daniel Howard

Copyright © 2008 M. Muddassar et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Linked References

  1. V. M. Macaulay, “Insulin-like growth-factors and cancer,” British Journal of Cancer, vol. 65, no. 3, pp. 311–320, 1992.
  2. C. L. Arteaga and C. K. Osborne, “Growth inhibition of human breast cancer cells in vitro with an antibody against the type-I somatomedin receptor,” Cancer Research, vol. 49, no. 22, pp. 6237–6241, 1989.
  3. H. Werner and D. Le Roith, “New concepts in regulation and function of the insulin-like growth factors: implications for understanding normal growth and neoplasia,” Cellular and Molecular Life Sciences, vol. 57, no. 6, pp. 932–942, 2000. View at Publisher · View at Google Scholar
  4. S. E. Hankinson, W. C. Willett, and G. A. Colditz, et al., “Circulating concentrations of insulin-like growth factor-I and risk of breast cancer,” Lancet, vol. 351, no. 9113, pp. 1393–1396, 1998. View at Publisher · View at Google Scholar
  5. C. García-Echeverría, M. A. Pearson, and A. Marti, et al., “In vivo antitumor activity of NVP-AEW541—a novel, potent, and selective inhibitor of the IGF-IR kinase,” Cancer Cell, vol. 5, no. 3, pp. 231–239, 2004. View at Publisher · View at Google Scholar
  6. R. Kuttan, P. Bhanumathy, K. Nirmala, and M. C. George, “Potential anticancer activity of turmeric (Curcuma longa),” Cancer Letters, vol. 29, no. 2, pp. 197–202, 1985. View at Publisher · View at Google Scholar
  7. P. Haluska, J. M. Carboni, and D. A. Loegering, et al., “In vitro and in vivo antitumor effects of the dual insulin-like growth factor-I/insulin receptor inhibitor, BMS-554417,” Cancer Research, vol. 66, no. 1, pp. 362–371, 2006. View at Publisher · View at Google Scholar · View at PubMed
  8. F. A. Pasha, H. W. Chung, S. J. Cho, and S. B. Kang, “3D-quantitative structure activity analysis and quantum chemical analysis of pyrido-di-indoles,” International Journal of Quantum Chemistry, vol. 108, no. 2, pp. 391–400, 2008. View at Publisher · View at Google Scholar
  9. F. A. Pasha, K. Dal Nam, and S. J. Cho, “CoMFA based quantitative structure toxicity relationship of azo dyes,” Molecular & Cellular Toxicology, vol. 3, no. 2, pp. 145–149, 2007.
  10. F. A. Pasha, M. M. Neaz, S. J. Cho, and S. B. Kang, “Quantitative structure activity relationship (QSAR) study of estrogen derivatives based on descriptors of energy and softness,” Chemical Biology & Drug Design, vol. 70, no. 6, pp. 520–529, 2007. View at Publisher · View at Google Scholar · View at PubMed
  11. F. A. Pasha, H. K. Srivastava, A. Srivastava, and P. P. Singh, “QSTR study of small organic molecules against Tetrahymena pyriformis,” QSAR and Combinatorial Science, vol. 26, no. 1, pp. 69–84, 2007. View at Publisher · View at Google Scholar
  12. 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,” Journal of Medicinal Chemistry, vol. 37, no. 24, pp. 4130–4146, 1994. View at Publisher · View at Google Scholar
  13. G. Klebe, U. Abraham, and T. Mietzner, “Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity,” Journal of Medicinal Chemistry, vol. 37, no. 24, pp. 4130–4146, 1994. View at Publisher · View at Google Scholar
  14. R. D. Cramer, D. E. Patterson, and J. D. Bunce, “Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins,” Journal of the American Chemical Society, vol. 110, no. 18, pp. 5959–5967, 1988. View at Publisher · View at Google Scholar
  15. M. J. Mulvihill, Q. S. Ji, and D. Werner, et al., “1,3-disubstituted-imidazo[1,5-a]pyrazines as insulin-like growth-factor-I receptor (IGF-IR) inhibitors,” Bioorganic and Medicinal Chemistry Letters, vol. 17, no. 4, pp. 1091–1097, 2007. View at Publisher · View at Google Scholar · View at PubMed
  16. K. H. Kim, G. Greco, and E. Novellino, “A critical review of recent CoMFA applications,” Perspectives in Drug Discovery and Design, vol. 12–14, pp. 257–315, 1998. View at Publisher · View at Google Scholar
  17. C. Kunick, K. Lauenroth, and K. Wieking, et al., “Evaluation and comparison of 3D-QSAR CoMSIA models for CDK1, CDK5, and GSK-3 inhibition by paullones,” Journal of Medicinal Chemistry, vol. 47, no. 1, pp. 22–36, 2004. View at Publisher · View at Google Scholar · View at PubMed
  18. D. C. Juvale, V. V. Kulkarni, H. S. Deokar, N. K. Wagh, S. B. Padhye, and V. M. Kulkarni, “3D-QSAR of histone deacetylase inhibitors: hydroxamate analogues,” Organic and Biomolecular Chemistry, vol. 4, no. 15, pp. 2858–2868, 2006. View at Publisher · View at Google Scholar · View at PubMed
  19. W. Sippl, “Receptor-based 3D QSAR analysis of estrogen receptor ligands—merging the accuracy of receptor-based alignments with the computational efficiency of ligand-based methods,” Journal of Computer-Aided Molecular Design, vol. 14, no. 6, pp. 559–572, 2000. View at Publisher · View at Google Scholar
  20. A. Pautsch, A. Zoephel, H. Ahorn, W. Spevak, R. Hauptmann, and H. Nar, “Crystal structure of bisphosphorylated IGF-1 receptor kinase: insight into domain movements upon kinase activation,” Structure, vol. 9, no. 10, pp. 955–965, 2001. View at Publisher · View at Google Scholar
  21. M. Clark, R. D. Cramer, and N. Vanopdenbosch, “Validation of the general-purpose tripos 5.2 force-field,” Journal of Computational Chemistry, vol. 10, no. 8, pp. 982–1012, 1989. View at Publisher · View at Google Scholar
  22. S. Wold, A. Ruhe, H. Wold, and W. J. Dunn, “The collinearity problem in linear-regression—the partial least-squares (Pls) approach to generalized inverses,” SIAM Journal on Scientific and Statistical Computing, vol. 5, no. 3, pp. 735–743, 1984. View at Publisher · View at Google Scholar
  23. A. Golbraikh and A. Tropsha, “Beware of q2!,” Journal of Molecular Graphics and Modelling, vol. 20, no. 4, pp. 269–276, 2002. View at Publisher · View at Google Scholar