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Paul J. Hergenrother Associate Professor of Chemistry and Biophysics Ph.D. 1999, University of Texas at Austin Computational and structure-based design of enzyme inhibitors; explorations of small molecule-RNA binding. Paul J. Hergenrother 270 RAL, Box 36-5, MC-712 600 S. Mathews Urbana, IL 61801 217-333-0363 hergenro@uiuc.edu

We are interested in the design, synthesis, and evaluation of small molecules that bind to proteins in the apoptotic pathway. We then use these compounds to determine the precise role of certain enzymes in various disease states, with an emphasis on cancer and neurodegenerative disorders. We employ computational/structure-based design to identify small molecule targets, and combinatorial chemistry to create libraries of small molecules biased towards inhibiting a specific enzyme. In particular, we are interested in enzymes that exist as multiple isozymes and are difficult to specifically inhibit via traditional approaches. After the synthesis and in vitro identification of the appropriate small molecule, we employ a host of biological assays to assess the effect of the compounds on cells.

In a different vein, we are interested in defining the fundamentals of RNA-small molecule interactions. Specifically, we would like to create a class of compounds that are specific for RNA at both the primary and secondary structural levels; such compounds would have wide biological utility. To do this, we again use structure-based design in conjunction with synthetic chemistry, and employ a variety of biophysical methods for analysis.