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Articles

Vol. 2 No. 4 (2011): October-December 2011

3D-QSAR studies on Pyrido[2,3-d]pyrimidine Derivatives as Fibroblast Growth Factor Receptor 1 Inhibitors: Application of Molecular Field Analysis (MFA)

DOI
https://doi.org/10.37285/ijddd.2.4.2
Submitted
December 9, 2024
Published
2024-12-09

Abstract

Three-dimensional quantitative structure–activity relationship (3D-QSAR) models were developed for 77 pyrido[2,3-d]pyrimidines derivatives, inhibiting fibroblast growth factor receptor 1 (FGFR1). The QSAR model was developed using 56 compounds and its predictive ability was assessed using a test set of 21 compounds. The predictive 3D-QSAR models have conventional r2 values of 0.920 for MFA and the cross-validated coefficient r2cv values of 0.884 for MFA. The results of 3D-QSAR methodologies provide a powerful tool directed to the design of potent and selective pyrido[2,3-d]pyrimidines inhibitors.

References

  1. [1] T. Rajkumar. Current science, 2001, 81 (5), 10 2001
  2. [2] Groth C, Lardelli M. Int. J.Dev. Biol. 46: 393-400.
  3. [3] Mohammadi M, Dikic I, Sorokin A, Burgess WH, Jaye M, Schlessinger J.Mol Cell Biol. 1996, 16(3), 977-89
  4. [4] Fan H, Duan Y, Zhou H, Li W, Li F, Guo L, Roeske RW. IUBMB Life. 2002, 54(2), 67-72.
  5. [5] Pardo OE, Latigo J, Jeffery RE, Nye E, Poulsom R, Spencer-Dene B, Lemoine NR, Stamp GW, Aboagye EO, Seckl MJ, Cancer Res. 2009 15, 69(22), 8645-8651.
  6. [6] Ikuta K, Yano S, Trung VT, Hanibuchi M, Goto H, Li Q, Wang W, Yamada T, Ogino H, Kakiuchi S, Uehara H, Sekido Y, Uenaka T, Nishioka Y, Sone S. Clin Cancer Res. 2009, 15(23), 7229-7237.
  7. [7] Sessa C, Viganò L, Grasselli G, Trigo J, Marimon I, Lladò A, Locatelli A, Ielmini N, Marsoni S, Gianni L. Eur J Cancer. 2006, 42(2), 171-178
  8. [8] Cleo J. C. Connolly, a James M. Hamby, a Mel C. Schroeder,aMark Barvian,a Gina H. Lu, b Robert L. Panek, Aneesa Amar, Cindy Shen, Alan J. Kraker, David W. Fry, Wayne D. Klohs, and Annette M. Doherty. Bioorganic & Medicinal Chemistry Letters, 7 (18). 2415-2420
  9. [9] Schroeder MC, Hamby JM, Connolly CJ, Grohar PJ, Winters RT, Barvian MR, Moore CW, Boushelle SL, Crean SM, Kraker AJ, Driscoll DL, Vincent PW, Elliott WL, Lu GH, Batley BL, Dahring TK, Major TC, Panek RL, Doherty AM, Showalter HD. J Med Chem. 2001, 44(12), 1915-26
  10. [10] Robert M. Borzilleri, Xiaoping Zheng, Ligang Qian, Christopher Ellis, Zhen-wei Cai, Barri S. Wautlet, Steve Mortillo, Robert Jeyaseelan, Sr., Daniel W. Kukral, Aberra Fura, Amrita Kamath,Viral Vyas, John S. Tokarski, Joel C. Barrish, John T. Hunt, Louis J.Lombardo, Joseph Fargnoli, and Rajeev S. Bhide. J. Med. Chem, 2005, 48(12), 3991-4008
  11. [11] Rajeev S. Bhide,Zhen-Wei Cai, Yong-Zheng Zhang, Ligang Qian, Donna Wei, Stephanie Barbosa, Louis J. Lombardo, Robert M. Borzilleri, Xiaoping Zheng,Laurence I. Wu, Joel C. Barrish, Soong-Hoon Kim, Kenneth Leavitt, Arvind Mathur, Leslie Leith, Sam Chao, Barri Wautlet, Steven Mortillo, Robert Jeyaseelan Sr., Daniel Kukral, John T. Hunt, Amrita Kamath, Aberra Fura,Viral Vyas, Punit Marathe, Celia D’Arienzo, George Derbin, and Joseph Fargnoli. J. Med. Chem, 2006, 49(7), 2143-2146
  12. [12] Sylvester R. Klutchko, James M. Hamby, Diane H. Boschelli, Zhipei Wu, Alan J. Kraker, Aneesa M. Amar, Brian G. Hartl, Cynthia Shen, Wayne D. Klohs, Randall
  13. W. Steinkampf, Denise L. Driscoll, James M. Nelson, William L. Elliott, Billy J. Roberts, Chad L. Stoner, Patrick W. Vincent, Donald J. Dykes, Robert L. Panek, Gina H. Lu, Terry C. Major, Tawny K. Dahring, Hussein Hallak, Laura A. Bradford, H. D. Hollis Showalter, Annette M. Doherty. J. Med. Chem, 1998, 41(17), 3276-3792
  14. [13] Blankley, Clifton, John; Boschelli, Diane, Harris; Doherty, Annette, Marian; Hamby, James, Marino; Klutchko, Sylvester; Panek, Robert, Lee. WO 96/34867 A1
  15. [14] GVK BIO In-house Database, GVK Biosciences Private Limited, S-1, Phase-1, T.I.E, Balanagar, Hyderabad, India, 2011 (www.gostardb.com).
  16. [15] Cerius2 Molecular Modeling Program Package, Accelrys; Scranton Road, San Diego, CA 92121-3752, USA (http://www.accelrys.com).
  17. [16] J. Gasteiger, M. Marsili, Tetrahedron 1980, 36, 3219-3228.
  18. [17] D. Rogers, A.J. Hopfinger, J. Chem. Inf. Comput. Sci. 34 (1994) 854-866.

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