353
Views
15
CrossRef citations to date
0
Altmetric
Research Articles

Exploring dual inhibitors for STAT1 and STAT5 receptors utilizing virtual screening and dynamics simulation validation

, , &
Pages 2115-2129 | Received 03 Sep 2015, Accepted 13 Oct 2015, Published online: 30 Nov 2015

References

  • Arfeen, M., Patel, R., Khan, T., & Bharatam, P. V. (in press). Molecular dynamics simulation studies of GSK-3β ATP competitive inhibitors: Understanding the factors contributing to selectivity. Journal of Biomolecular Structure and Dynamics, 24, 1–55. doi:10.1080/07391102.2015.1063457
  • Balasco, N., Barone, D., & Vitagliano, L. (2015). Structural conversion of the transformer protein RfaH: New insights derived from protein structure prediction and molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics, 33, 2173–2179. doi:10.1080/07391102.2014.994188
  • Berman, H. M., Battistuz, T., Bhat, T. N., Bluhm, W. F., Bourne, P. E., Burkhardt, K., … Zardecki, C. (2002). The protein data bank. Biological Crystallography, 58, 899–907. doi:10.1107/S0907444902003451
  • Bharti, A. C., Donato, N., & Aggarwal, B. B. (2003). Curcumin (diferuloylmethane) inhibits constitutive and IL-6-inducible STAT3 phosphorylation in human multiple myeloma cells. The Journal of Immunology, 171, 3863–3871. doi:10.4049/jimmunol.171.7.3863
  • Boykin, C., Zhang, G., Chen, Y. H., Zhang, R. W., Fan, X. E., Yang, W. M., & Lu, Q. (2011). Cucurbitacin IIa: A novel class of anti-cancer drug inducing non-reversible actin aggregation and inhibiting survivin independent of JAK2/STAT3 phosphorylation. British Journal of Cancer, 104, 781–789. doi:10.1038/bjc.2011.10
  • Bromberg, J. (2002). Stat proteins and oncogenesis. Journal of Clinical Investigation, 109, 1139–1142. doi:10.1172/JCI15617
  • Buettner, R., Mora, L. B., & Jove, R. (2002). Activated STAT signaling in human tumors provides novel molecular targets for therapeutic intervention. Clinical Cancer Research, 8, 945–954. doi:10.1002/ptr.5327
  • Catlett-Falcone, R., Landowski, T. H., Oshiro, M. M., Turkson, J., Levitzki, A., Savino, R., … Jove, R. (1999). Constitutive activation of Stat3 signaling confers resistance to apoptosis in human U266 myeloma cells. Immunity, 10, 105–115. doi:10.1016/S1074-7613(00)80011-4
  • Fan, J. R., Zheng, Q. C., Cui, Y. L., Li, W. K., & Zhang, H. X. (2015). Investigation of ligand selectivity in CYP3A7 by molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics, 33, 2360–2367. doi:10.1080/07391102.2015.1054884
  • Ferbeyre, G., & Moriggl, R. (2011). The role of Stat5 transcription factors as tumor suppressors or oncogenes. Biochimica et Biophysica Acta (BBA)-Reviews on Cancer, 1815, 104–114. doi:10.1016/j.bbcan.2010.10.004
  • Frank, D. A., Mahajan, S., & Ritz, J. (1999). Fludarabine-induced immunosuppression is associated with inhibition of STAT1 signaling. Nature Medicine, 5, 444–447. doi:10.1038/7445
  • Furqan, M., Mukhi, N., Lee, B., & Liu, D. (2013). Dysregulation of JAK-STAT pathway in hematological malignancies and JAK inhibitors for clinical application. Biomarker Research, 1, 1–10. doi:10.1186/2050-7771-1-5
  • Gupta, S., Jadaun, A., Kumar, H., Raj, U., Varadwaj, P. K., & Rao, A. R. (2015). Exploration of new drug like inhibitors for serine/threonine protein phosphatase 5 of Plasmodium falciparum: A docking and simulation study. Journal of Biomolecular Structure and Dynamics, 33, 2421–2441. doi:10.1080/07391102.2015.1051114
  • Halgren, T. A. (2009). Identifying and characterizing binding sites and assessing druggability. Journal of Chemical Information and Modeling, 49, 377–389. doi:10.1021/ci800324m
  • Horvath, C. M. (2000). STAT proteins and transcriptional responses to extracellular signals. Trends in Biochemical Sciences, 25, 496–502. doi:10.1016/S0968-0004(00)01624-8
  • Kumar, H., Raj, U., Srivastava, S., Gupta, S., & Varadwaj, P. K. (2015). Identification of dual natural inhibitors for chronic myeloid leukemia by virtual screening, molecular dynamics simulation and ADMET analysis. Interdisciplinary Sciences: Computational Life Sciences, 1–12. doi:10.1007/s12539-015-0118-7
  • Levy, D. E., & Darnell, J. E. (2002). Signalling: Stats: Transcriptional control and biological impact. Nature Reviews Molecular Cell Biology, 3, 651–662. doi:10.1038/nrm909
  • Lin, L., Hutzen, B., Zuo, M., Ball, S., Deangelis, S., Foust, E., … Lin, J. (2010). Novel STAT3 phosphorylation inhibitors exhibit potent growth-suppressive activity in pancreatic and breast cancer cells. Cancer Research, 70, 2445–2454. doi:10.1158/0008-5472.CAN-09-2468
  • Mao, X., Ren, Z., Parker, G. N., Sondermann, H., Pastorello, M. A., Wang, W., … Chen, X. (2005). Structural bases of unphosphorylated STAT1 association and receptor binding. Molecular Cell, 17, 761–771. doi:10.1016/j.molcel.2005.02.021
  • Neculai, D., Neculai, A. M., Verrier, S., Straub, K., Klumpp, K., Pfitzner, E., & Becker, S. (2005). Structure of the unphosphorylated STAT5a dimer. Journal of Biological Chemistry, 280, 40782–40787. doi:10.1074/jbc.M507682200
  • Pang, M., Ma, L., Gong, R., Tolbert, E., Mao, H., Ponnusamy, M., Chin, Y. E., … Zhuang, S. (2010). A novel STAT3 inhibitor, S3I-201, attenuates renal interstitial fibroblast activation and interstitial fibrosis in obstructive nephropathy. Kidney International, 78, 257–268. doi:10.1038/ki.2010.154
  • Raj, U., Kumar, H., Gupta, S., & Varadwaj, P. K. (2015). Novel DOT1L receptor natural inhibitors involved in mixed lineage leukemia: A virtual screening, molecular docking and dynamics simulation study. Asian Pacific Journal of Cancer Prevention, 16, 3817–3825. doi:10.7314/APJCP.2015.16.9.3817
  • Raj, U., & Varadwaj, P. K. (2015). Flavonoids as multi-target inhibitors for proteins associated with Ebola virus: In-silico discovery using virtual screening and molecular docking studies. Interdisciplinary Sciences: Computational Life Sciences, 1–10. doi:10.1007/s12539-015-0109-8
  • Schust, J., Sperl, B., Hollis, A., Mayer, T. U., & Berg, T. (2006). Stattic: A small-molecule inhibitor of STAT3 activation and dimerization. Chemistry & Biology, 13, 1235–1242. doi:10.1016/j.chembiol.2006.09.018
  • Sehgal, P. B. (2008, August). Paradigm shifts in the cell biology of STAT signaling. In Seminars in cell & developmental biology (Vol. 19, No. 4, pp. 329–340). Valhalla, NY: Academic Press. doi:10.1016/j.semcdb.2008.07.003
  • Shao, S., Yu, R., Yu, Y., & Li, Y. (2014). Dual-inhibitors of STAT5 and STAT3: Studies from molecular docking and molecular dynamics simulations. Journal of Molecular Modeling, 20, 1–17. doi:10.1007/s00894-014-2399-x
  • Sun, J., Blaskovich, M. A., Jove, R., Livingston, S. K., Coppola, D., & Sebti, S. M. (2005). Cucurbitacin Q: A selective STAT3 activation inhibitor with potent antitumor activity. Oncogene, 24, 3236–3245. doi:10.1038/sj.onc.1208470
  • Szelag, M., Czerwoniec, A., Wesoly, J., & Bluyssen, H. A. (2015). Identification of STAT1 and STAT3 specific inhibitors using comparative virtual screening and docking validation. PLoS ONE, 10, e0116688. doi:10.1371/journal.pone.0116688
  • Warsch, W., Grundschober, E., & Sexl, V. (2013). Adding a new facet to STAT5 in CML: Multitasking for leukemic cells. Cell Cycle, 12, 1813–1814. doi:10.4161/cc.25116
  • Weaver, A. M., & Silva, C. M. (2007). Signal transducer and activator of transcription 5b: A new target of breast tumor kinase/protein tyrosine kinase 6. Breast Cancer Research, 9, 1–10. http://www.breast-cancer-research.com/content/pdf/bcr1794.pdf. doi:10.1186/bcr1794
  • Zhao, M., Jiang, B., & Gao, F. H. (2011). Small molecule inhibitors of STAT3 for cancer therapy. Current Medicinal Chemistry, 18, 4012–4018. doi:10.2174/092986711796957284

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.