Structure-based combinatorial library design: Discovery of non-peptidic inhibitors of caspases 3 and 8

被引：0
作者：
Martha S. Head
M. Dominic Ryan
Dennis Lee
Yanhong Feng
Cheryl A. Janson
Nestor O. Concha
Paul M. Keller
Walter E. deWolf
机构：
[1] SmithKline Beecham Pharmaceuticals,Physical and Structural Chemistry
[2] SmithKline Beecham Pharmaceuticals,Discovery Chemistry US
[3] SmithKline Beecham Pharmaceuticals,Structural Biology
[4] SmithKline Beecham Pharmaceuticals,Mechanistic Enzymology
来源：
Journal of Computer-Aided Molecular Design | 2001年 / 15卷
关键词：
caspase 3; caspace 8; inhibitors; structure-based design; combinatorial library;
D O I：
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中图分类号：
学科分类号：
摘要：
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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页码：1105 / 1117
页数：12
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