Discovery of novel focal adhesion kinase inhibitors using a hybrid protocol of virtual screening approach based on multicomplex-based pharmacophore and molecular docking

International Journal of Molecular Sciences

Volumn 13, Issue 12, 2012, Pages 15668-15678

  Wu, Fengbo ^a   Xu, Ting ^a   He, Gu ^a   Ouyang, Liang ^a   Han, Bo ^b   Peng, Cheng ^b   Song, Xiangrong ^a   Xiang, Mingli ^a  

^a SICHUAN UNIVERSITY   (China)

^b CHENGDU UNIVERSITY OF TRADITIONAL CHINESE MEDICINE   (China)

Author keywords

Focal adhesion kinase; Molecular docking; Pharmacophore; Virtual screening

Indexed keywords

FOCAL ADHESION KINASE; FOCAL ADHESION KINASE INHIBITOR; FOCAL ADHESION KINASE 1; PROTEIN KINASE INHIBITOR; PTK2 PROTEIN, HUMAN;

ARTICLE; CHEMICAL DATABASE; COMPUTER AIDED DESIGN; CRYSTAL STRUCTURE; DATA BASE; DRUG SCREENING; DRUG STRUCTURE; MOLECULAR DOCKING; MULTICOMPLEX BASED PHARMACOPHORE; PHARMACOPHORE; VIRTUAL REALITY; ANTAGONISTS AND INHIBITORS; CHEMISTRY; DRUG DEVELOPMENT; HUMAN;

DRUG DISCOVERY; DRUG EVALUATION, PRECLINICAL; FOCAL ADHESION KINASE 1; HUMANS; MOLECULAR DOCKING SIMULATION; PROTEIN KINASE INHIBITORS;

EID: 84871691527     PISSN: 16616596     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/ijms131215668     Document Type: Article

References (27)

1. Kanner, S.B.; Reynolds, A.B.; Vines, R.R.; Parsons, J.T. Monoclonal antibodies to individual tyrosine-phosphorylated protein substrates of oncogene-encoded tyrosine kinases. Proc. Natl. Acad. Sci. USA 1990, 87, 3328-3332.
2. Matkowskyj, K.A.; Keller, K.; Glover, S.; Kornberg, L.; Tran-Son-Tay, R.; Benya, R.V. Expression of GRP and its receptor in well-differentiated colon cancer cell score relates with the presence of focal adhesion kinase phosphorylated at tyrosines 397 and 407. J. Histochem. Cytochem. 2003, 51, 1041-1048.
3. Schwartz, M.A.; Ginsberg, M.H. Networks and cross-talk: Integrin signaling spreads. Nat. Cell Biol. 2002, 4, E65-E68.
4. Schlaepfer, D.D.; Hunter, T. Signal transduction from the extracellular matrix: Role for the focal adhesion protein-tyrosine kinase FAK. Cell Struct. Funct. 1996, 21, 445-450.
5. Schlaepfer, D.D.; Hauck, C.R.; Sieg, D.J. Signaling through focal adhesion kinase. Prog. Biophys. Mol. Biol. 1999, 71, 435-478.
6. Gabarra-Niecko, V.; Schaller, M.D.; Unty, J.M. FAK regulates biological processes important for the pathogenesis of cancer. Cancer Metastasis Rev. 2003, 22, 359-374.
7. McLean, G.W.; Carragher, N.O.; Avizienyte, E.; Evans, J.; Brunton, V.G.; Frame, M.C. The role of focal adhesion kinase in cancer, new therapeutic opportunity. Nat. Rev. Cancer 2005, 5, 505-515.
8. Sood, A.K.; Coffin, J.E.; Schneider, G.B.; DeYoung, B.R.; Gruman, L.M.; Gershenson, D.M.; Schaller, M.D.; Hendrix, M.J.C. Biological significance of focal adhesion kinase in ovarian cancer: role in migration and invasion. Am. J. Pathol. 2004, 165, 1087-1095.
9. Cance, W.G.; Harris, J.E.; Iacocca, M.V.; Roche, E.; Yang, X.H.; Chang, J.L.; Simkins, S.; Xu, L.H. Immunohistochemical analyses of focal adhesion kinase expression in benign and malignant human breast and colon tissues: Correlation with preinvasive and invasive phenotypes. Clin. Cancer Res. 2000, 6, 2417-2423.
10. Weiner, T.M.; Liu, E.T.; Craven, R.J.; Cance, W.G. Expression of focal adhesion kinase gene and invasive cancer. Lancet 1993, 342, 1024-1025.
11. Jones, G.; Machado, J.; Tolnay, M.; Merlo, A. PTEN-independent induction of caspase-mediated cell death and reduced invasion by the focal adhesion targeting domain (FAT) in human astrocytic brain tumors which highly express focal adhesion kinase (FAK). Cancer Res. 2001, 61, 5688-5691.
12. Golubovskaya, V.M.; Cance, W.G. Focal Adhesion Kinase and p53 Signaling in Cancer Cells. Int. Rev. Cytol. 2007, 263, 103-153.
13. Hao, H.; Naomoto, Y.; Bao, X.; Watanabe, N.; Sakurama, K.; Noma, K.; Motoki, T.; Tomono, Y.; Fukazawa, T.; Shirakawa, Y.; et al. Focal adhesion kinase as potential target for cancer therapy. Onco. Rep. 2009, 22, 973-979.
14. Slack-Davis, J.K.; Martin, K.H.; Tilghman, R.W.; Iwanicki, M.; Ung, E.J.; Autry, C.; Luzzio, M.J.; Cooper, B.; Kath, J.C.; Roberts, W.G.; et al. Cellular characterization of a novel focal adhesion kinase inhibitor. J. Biol. Chem. 2007, 282, 14845-14852.
15. Shi, Q.; Hjelmeland, A.B.; Keir, S.T.; Song, L.; Wickman, S.; Jackson, D.; Ohmori, O.; Bigner, D.D.; Friedman, H.S.; Rich, J.N. A novel low-molecular weight inhibitor of focal adhesion kinase, TAE226, inhibits glioma growth. Mol. Carcinog. 2007, 46, 488-496.
16. Van Nimwegen, M.J.; van de Water, B. Focal adhesion kinase: A potential target in cancer therapy. Biochem. Pharmacol. 2007, 73, 597-609.
17. Lim, S.T.; Chen, X.L.; Lim, Y.; Hanson, D.A.; Vo, T.T.; Howerton, K.; Larocque, N.; Fisher, S.J.; Schlaepfer, D.D.; Ilic, D. Nuclear FAK promotes cell proliferation and survival through FERM-enhanced p53 degradation. Mol. Cell 2008, 29, 9-22.
18. Marti-Renom, M.A.; Stuart, A.C.; Fiser, A.; Sanchez, R.; Melo, F.; Sali, A. Comparative protein structure modeling of genes and genomes. Annu. Rev. Biophys. Biomol. Struct. 2000, 29, 291-325.
19. Lu, X.Y.; Chen, Y.D.; You, Q.D. 3D-QSAR studies of arylcarboxamides with inhibitory activity on InhA using pharmacophore-based alignment. Chem. Biol. Drug Des. 2010, 75, 195-203.
20. Chaudhaery, S.S.; Roy, K.K.; Saxena, A.K. Consensus Superiority of the Pharmacophore-Based Alignment, Over Maximum Common Substructure (MCS): 3D-QSAR Studies on Carbamates as Acetylcholinesterase Inhibitors. J. Chem. Inf. Model. 2009, 49, 1590-1601.
21. He, G.; Qiu, M.H.; Li, R.; Ouyang, L.; Wu, F.B.; Song, X.R.; Cheng, L.; Xiang, M.L.; Yu, L.T. Multicomplex-based pharmacophore-guided 3D-QSAR studies of N-substituted 2'-(amino-aryl-) benzothiazoles as Aurora-A inhibitors. Chem. Biol. Drug Des. 2012, 79, 960-971.
22. Ouyang, L.; He, G.; Huang, W.; Song, X.R.; Wu, F.B.; Xiang, M.L. Combined Structure-Based Pharmacophore and 3D-QSAR Studies on Phenylalanine Series Compounds as TPH1 Inhibitors. Int. J. Mol. Sci. 2012, 13, 5348-5363.
23. Berman, H.M.; Westbrook, J.; Feng, Z.; Gilliland, G.; Bhat, T.N.; Weissig, H.; Shindyalov, I.N.; Bourne, P.E. The protein data bank. Nucl. Acids Res. 2000, 28, 235-242.
24. Courcy, B.; Piquemal, J.P.; Garbay, C.; Gresh, N. Polarizable Water Molecules in Ligand-Macromolecule Recognition. Impact on the Relative Affinities of Competing Pyrrolopyrimidine Inhibitors for FAK Kinase. J. Am. Chem. Soc. 2010, 132, 3312-3320.
25. Discovery Studio, version 3.5; Accelrys Inc.: San Diego, CA, USA, 2012.
26. Thangapandian, S.; John, S.; Sakkiah, S.; Lee, K.W. Potential virtual lead identification in the discovery of renin inhibitors: application of ligand and structure-based pharmacophore modeling approaches. Eur. J. Med. Chem. 2011, 46, 2469-2476.
27. Irwin, J.J.; Sterling, T.; Mysinger, M.M.; Bolstad, E.S.; Coleman, R.G. ZINC: A Free Tool to Discover Chemistry for Biology. J. Chem. Inf. Model. 2012, 52, 1757-1768.