کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1370925 | 981833 | 2011 | 4 صفحه PDF | دانلود رایگان |
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.
Based on the understanding on the binding structures of two lead COX-2 inhibitor, SD-8381 and Celecoxib, the combination of structure-based design and solid-phase parallel synthesis provided an integrated approach to rapidly establish the structure–activity/property relationship of benzopyran COX-2 inhibitors and identify potent and selective new lead compounds with improved metabolic properties. Free energy perturbation prediction yielded insights into binding free energies that guide inhibitor design.Figure optionsDownload as PowerPoint slide
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 21, Issue 3, 1 February 2011, Pages 993–996