Abstract
Structure-based design of a combinatorial array was carried out in order to identify non-peptidic thiomethylketone inhibitors of caspases 3 and 8. Five compounds from the designed array were active against caspase 3, and two were active against caspase 8. A 2.5-Å resolution co-crystal structure of caspase 3 and a thiomethylketone array member is reported. The structure-based design strategy has proved useful for identifying caspase inhibitors.
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Head, M.S., Ryan, M.D., Lee, D. et al. Structure-based combinatorial library design: Discovery of non-peptidic inhibitors of caspases 3 and 8. J Comput Aided Mol Des 15, 1105–1117 (2001). https://doi.org/10.1023/A:1015976725743
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DOI: https://doi.org/10.1023/A:1015976725743