A Computational Framework for Design and Development of Novel Prostate Cancer Therapies
Technical Report,01 Sep 2014,31 Aug 2015
University of California, Davis Davis United States
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Tek protein kinases, such as Etk and Btk, play key roles in the survival and proliferation ofprostate cancer cells. We developed novel computational and combinatorial frameworks fordesign and development of small molecule inhibitors targeting Etk. Large scale in silicoscreening of virtual libraries was used to identify novel Etk inhibitors. Experimentalstudies with small-molecule ligands identified from computational screens show promising cellgrowth inhibition for PC3 cells in cell culture based experiments. In addition, we usedphylogenetic and structural studies to identify novel target sites. Overall, thecomputational methods developed here can be used to rapidly scan and develop potent enzymeinhibitors, and more generally provide drug leads for late-stage prostate cancer.