3D-QSAR studies on isocoumarin-based urokinase-type plasminogen activator (uPA) inhibitors employing linear and non-linear regression analysis methods

Letters in Drug Design and Discovery

Volumn 9, Issue 9, 2012, Pages 874-880

  Bhongade, Bhoomendra A ^a   Amnerkar, Nikhil D ^b   Talath, Sirajunisa ^a   Bhusari, Kishore P ^b   Gadad, Andanappa K ^c  

^a RAK MEDICAL AND HEALTH SCIENCES UNIVERSITY   (United Arab Emirates)

^b Nagar Yuwak Shikshan Sanstha   (India)

^c UNIVERSITY OF THE WEST INDIES   (Jamaica)

Author keywords

3D QSAR; Anticancer agents; Isocoumarin; kNN MFA; Linear regression analysis; Urokinase type plasminogen activator (uPA) inhibitors

Indexed keywords

ISOCOUMARIN DERIVATIVE; PLASMINOGEN ACTIVATOR INHIBITOR; UROKINASE;

ARTICLE; DRUG STRUCTURE; ENZYME ACTIVITY; ENZYME INHIBITION; HYDROGEN BOND; HYDROPHOBICITY; LINEAR REGRESSION ANALYSIS; NONLINEAR REGRESSION ANALYSIS; PHARMACOPHORE; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATIC ELECTRICITY;

EID: 84868007550     PISSN: 15701808     EISSN: 1875628X     Source Type: Journal    
DOI: 10.2174/157018012803308012     Document Type: Article

References (21)

1. Koblinski, J. E.; Ahram, M.; Sloane, B. F. Unraveling the role of proteases in cancer. Clin. Chim. Acta., 2000, 291, 113-135. (Pubitemid 30089760)
2. Yoon, S.-O.; Park, J.-S.; Yun, C.-H.; Chung, A.-S. Roles of matrix metalloproteinases in tumor metastasis and angiogenesis. J. Biochem. Mol. Biol., 2003, 36, 128-137. (Pubitemid 36836264)
3. Deryugina, E. I.; Quigley, J. P. Pleiotropic roles of matrix metalloproteinases in tumor angiogenesis: contrasting, overlapping and compensatory functions. Biochim. Biophys. Acta., 2010, 1803, 103-120.
4. Mazar, A. P.; Henkin, J.; Goldfarb, R. H. The urokinase plasminogen activator system in cancer: implications for tumor angiogenesis and metastasis. Angiogenesis, 1999, 1, 15-32. (Pubitemid 129644777)
5. Duffy, M.J. The urokinase plasminogen activator system: role in malignancy. Curr. Pharm. Des., 2004, 10, 39-49. (Pubitemid 38072742)
6. Magill, C.; Katz, B. A.; Mackman, R. L. Emerging therapeutic targets in Oncotogy: urokinase-typep lasminogen activator system. Emerg. Therapeu. Targets, 1999, 3, 109-133.
7. Han, B.; Nakamura, M.; Kakudo, K. Urokinase-type plasminogen activator system and breast cancer. Oncol. Rep., 2005, 14, 105-112.
8. Andreasen, P. A.; Kjoller, L.; Christensen, L.; Duffy, M. J. The urokinase-type plasminogen activator system in cancer metastasis: a review. Int. J. Cancer, 1997, 72, 1-22. (Pubitemid 27314632)
9. Rockway, T. W.; Giranda, V. L. Inhibitors of proteolytic activity of urokinase type plasminogen activator, Curr. Pharm. Design, 2003, 9, 1483-1498. (Pubitemid 36758312)
10. Rockway, T. W.; Nienaber, V.; Giranda, V. L. Inhibitors of protease domain of urokinase-type plasminogen activator. Curr. Pharm. Design, 2002, 8, 2541-2558. (Pubitemid 35331529)
11. Bhongade B. A.; Gadad, A. K. Insight into the structural requirements of urokinase plasminogen activator (uPA) inhibitors based on 3D-QSAR models. J. Med. Chem., 2006, 49, 475-489. (Pubitemid 43157482)
12. Bhongade B. A.; Gadad, A. K. 3D-QSAR CoMFA/CoMSIA studies on urokinase plasminogen activator (uPA) inhibitors: a strategic design in novel anticancer agents. Bioorg. Med. Chem., 2004, 12, 2797-2805. (Pubitemid 38542803)
13. Heynekamp, J. J.; Hunsaker, L. A.; Jagt, T. A. V.; Deck, L. M.; Jagt, D. L. V. Uncharged isocoumarin-based inhibitors of urokinase-type plasminogen activator. BMC Chem. Biol., 2006, 1.
14. VLifeMDS 3.5, Molecular design suite developed by VLife Sciences Technologies Pvt. Ltd., Pune, India, 2007.
15. Gasteiger, J.; Marsili, M. Iterative partial equalization of orbital electronegativity-a rapid access to atomic charges. Tetrahedron, 1980, 36, 3219-3228.
16. Shen, M.; LeTiran, A.; Xiao, Y.; Golbraikh, A.; Kohn, H.; Tropsha, A. Quantitative structure-activity relationship analysis of functionalized amino acid anticonvulsant agents using k nearest neighbor and simulated annealing PLS methods. J. Med, Chem., 2002, 4, 2811-2823. (Pubitemid 34627651)
17. Cohen, M.; Dalal, S. R.; Tukey, J. W. Robust, smoothly heterogeneous variance regression. J. Royal Statist. Soci.Series C., 1993, 42, 339-353.
18. Wold, S.; Sjostrom, M.; Eriksson, L. PLS-regression: a basic tool of chemometrics, Chemometrics Intelligent Lab. Syst., 2001, 58, 109-130.
19. Noolvi, M. N.; Patel, H.; Kaur, T. A QSAR analysis of coumarin derivatives as tnf-α inhibitor - a rational approach to anticancer drug design. Lett. Drug Des. Discov., 2011, 8, 868-876.
20. Ajmani, S.; Jadhav, K.; Kulkarni, S. A. Three-dimensional QSAR using the k-nearest neighbor method and its interpretation, J. Chem. Inf. Model., 2006, 46, 24-31. (Pubitemid 43282095)
21. Wolber G.; Dornhofer A. A.; Langer T. Efficient overlay of small organic molecules using 3D pharmacophores. J. Comput. Aided Mol. Des., 2006, 20, 773-788. (Pubitemid 46476946)