✦ LIBER ✦
Structure-based parallel medicinal chemistry approach to improve metabolic stability of benzopyran COX-2 inhibitors
✍ Scribed by Li Xing; Bruce C. Hamper; Theresa R. Fletcher; Jay M. Wendling; Jeffery Carter; James K. Gierse; Subo Liao
- Book ID
- 104005208
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 408 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0960-894X
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✦ Synopsis
Structure-activity relationship
Computer-assisted molecular modeling Free energy perturbation Metabolic stability a b s t r a c t Combination of the structure-based design and solid-phase parallel synthesis provided an integrated approach to rapidly develop the structure-activity relationship of benzopyran COX-2 inhibitors. Binding free energies predicted by free energy perturbation theory yielded good agreement with experimental results. New potent and selective lead compounds with improved metabolic properties were identified.