Smallpox Antiviral Drug
Final rept. 1 Jan 2003-31 Dec 2006
SIGA TECHNOLOGIES INC CORVALLIS OR
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Using a homology-based bioinformatics approach a new structural model of the vaccinia virus VV I7L proteinase active site has been generated. This model was used to perform Virtual Ligand Screening of a comprehensive library of approximately 3.5 million available compounds including about 208,000 available ketones and aldehydes. Compounds with a docking score of -32 were ordered and screened using our newly developed fluorescence quench biochemical assay for those compounds able to inhibit the activity of the I7L enzyme. Compounds have been identified that inhibit I7L more than 50 at 200 pM which validate the 3D ligand binding model and provide initial leads for further rational optimization of poxvirus I7L proteinase inhibitors.
- Anatomy and Physiology
- Medicine and Medical Research