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Structure-based combinatorial library design: discovery of non-peptidic inhibitors of caspases 3 and 8.
Head, M S; Ryan, M D; Lee, D; Feng, Y; Janson, C A; Concha, N O; Keller, P M; deWolf, W E.
Affiliation
  • Head MS; Physical and Structural Chemistry, SmithKline Beecham Pharmaceuticals, King of Prussia, PA 19406, USA. Martha_S_Head@sbphrd.com
J Comput Aided Mol Des ; 15(12): 1105-17, 2001 Dec.
Article in En | MEDLINE | ID: mdl-12160093
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-A 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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Collection: 01-internacional Database: MEDLINE Main subject: Drug Design / Cysteine Proteinase Inhibitors / Combinatorial Chemistry Techniques / Caspase Inhibitors Type of study: Prognostic_studies Language: En Journal: J Comput Aided Mol Des Journal subject: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Year: 2001 Document type: Article Affiliation country: United States
Search on Google
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PubMed Links

Collection: 01-internacional Database: MEDLINE Main subject: Drug Design / Cysteine Proteinase Inhibitors / Combinatorial Chemistry Techniques / Caspase Inhibitors Type of study: Prognostic_studies Language: En Journal: J Comput Aided Mol Des Journal subject: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Year: 2001 Document type: Article Affiliation country: United States