314
Views
12
CrossRef citations to date
0
Altmetric
Research Article

Identification of ALK5 inhibitor via structure-based virtual screening and ADMET prediction

, , &
Pages 559-564 | Received 28 Dec 2014, Accepted 19 Feb 2015, Published online: 04 Jun 2015

References

  • Heldin CH, Miyazono K, Ten DP. TGF-beta signalling from cell membrane to nucleus through SMAD proteins. Nature 1997;390:465–71
  • Derynck R, Zhang Y. Smad-dependent and Smad-independent pathways in TGF-beta family signalling. Nature 2003;425:577–84
  • Wang W, Koka V, Lan HY. Transforming growth factor-beta and Smad signalling in kidney diseases. Nephrology 2005;10:48–56
  • Lim H, Zhu YZ. Role of transforming growth factor-beta in the progression of heart failure. Cell Mol Life Sci 2006;63:584–96
  • Gu L, Zhu YJ, Yang X, et al. Effect of TGF-beta/Smad signaling pathway on lung myofibroblast differentiation. Acta Pharmacol Sin 2007;28:382–91
  • Shek FW, Benyon RC. How can transforming growth factor beta be targeted usefully to combat liver fibrosis. Eur J Gastroenterol Hepatol 2004;16:123–6
  • Bierie B, Moses HL. Tumour microenvironment: TGFbeta: the molecular Jekyll and Hyde of cancer. Nat Rev Cancer 2006;6:506–20
  • Rane SG, Lee JH, Lin HM. Transforming growth factor-beta pathway: role in pancreas development and pancreatic disease. Cytokine Growth Factor Rev 2006;17:107–19
  • Dong M, Blobe GC. Role of transforming growth factor-beta in hematologic malignancies. Blood 2006;107:4589–96
  • Byfield SD, Major C, Laping NJ, et al. SB-505124 is a selective inhibitor of transforming growth factor-β type I receptors ALK4, ALK5, and ALK7. Mol Pharmacol 2004;65:744–52
  • De GAC, Boullay V, Krysa G, et al. Inhibition of TGF-beta signaling by an ALK5 inhibitor protects rats from dimethylnitrosamine-induced liver fibrosis. Br J Pharmacol 2005;145:166–77
  • Uhl M, Aulwurm S, Wischhusen J, et al. SD-208, a novel transforming growth factor beta receptor I kinase inhibitor, inhibits growth and invasiveness and enhances immunogenicity of murine and human glioma cells in vitro and in vivo. Cancer Res 2004;64:7954–61
  • Bueno L, De ADP, Pitou C, et al. Semi-mechanistic modelling of the tumour growth inhibitory effects of LY2157299, a new type I receptor TGF-beta kinase antagonist in mice. Eur J Cancer 2008;44:142–50
  • Jin CH, Krishnaiah M, Sreenu D, et al. 4-([1,2,4]Triazolo[1,5-a]pyridin-6-yl)-5(3)-(6-methylpyridin-2-yl) imidazole and pyrazole derivatives as potent and selective inhibitors of transforming growth factor-β type I receptor kinase. Bioorg Med Chem 2014;22:2724–32
  • Thiery JP. Epithelial-mesenchymal transitions in tumour progression. Nat Rev Cancer 2002;2:442–54
  • Giannelli G, Villa E, Lahn M. Transforming growth factor-β as a therapeutic target in hepatocellular carcinoma. Cancer Res 2014;74:1890–4
  • Callahan JF, Burgess JL, Fornwald JA, et al. Identification of novel inhibitors of the transforming growth factor β1 (TGF-β1) type 1 receptor (ALK5). J Med Chem 2002;45:999–1001
  • Sawyer JS, Anderson BD, Beight DW, et al. Synthesis and activity of new aryl and heteroaryl substituted pyrazole inhibitors of the transforming growth factor-β type I receptor kinase domain. J Med Chem 2003;46:3953–6
  • Kakarala KK, Jamil K. Screening of phytochemicals against protease activated receptor 1 (PAR1), a promising target for cancer. J Recept Signal Transduct Res 2014;9:1–20
  • Chen CY. TCM Database@Taiwan: the world’s largest traditional Chinese medicine database for drug screening in silico. PLoS One 2011;6:e15939
  • Forli S. Raccoon|AutoDock VS: an automated tool for preparing AutoDock virtual screenings, 2014. Available from: http://autodock.scripps.edu/resources/raccoon[last accessed 19 Aug 2014]
  • Trott O, Olson AJ. AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem 2010;31:455–61
  • Jeno P, Gnanam R, Jayadeepa RM, et al. Anti cancer activity on Graviola, an exciting medicinal plant extract vs various cancer cell lines and a detailed computational study on its potent anti-cancerous leads. Curr Top Med Chem 2013;13:1666–73
  • ADMET Predictor. Version 6.5. Lancaster (CA): Simulations Plus, Inc.; 2013
  • Syed FH, Umer R, Farzana LA, et al. Bioisosteric approach in designing new monastrol derivatives: an investigation on their ADMET prediction using in silico derived parameters. J Mol Graph Model 2013;45:202–10
  • Shalini S, Parthiban BD, Vijay S, et al. Identification of novel inhibitors against Mycobacterium tuberculosisl-alanine dehydrogenase (MTB-AlaDH) through structure-based virtual screening. J Mol Graph Model 2014;47:37–43
  • Glide. Version 6.2. New York (NY): Schrödinger, LLC.; 2014
  • Jin CH, Sreenu D, Krishnaiah M, et al. Synthesis and biological evaluation of 1-substituted-3(5)-(6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)pyrazoles as transforming growth factor-β type 1 receptor kinase inhibitors. Eur J Med Chem 2011;46:3917–25

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.