Structure-based virtual screening for identification of novel 11β-HSD1 inhibitors
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- 作者：Huaiyu Yang ; Yu Shen ; Junhua Chen ; Qunfeng Jiang ; Ying Leng ; Jianhua Shen
- 关键词：11β ; -HSD1 ; 11β ; -HSD2 ; Inhibitor ; Pharmacophore ; Docking
- 刊名：European Journal of Medicinal Chemistry
- 出版年：2009
- 出版时间：March 2009
- 年：2009
- 卷：44
- 期：3
- 页码：1167-1171
- 全文大小：468 K
文摘
Structure-based pharmacophore models were built by using LigandScout and used for virtual screening of the SPECS database to identify new potential 11β-HSD1 inhibitors. As a refinement of the results obtained from virtual 3D pharmacophore screening, the best fitting virtual hits were subjected to docking study. The resulting compounds were tested in an enzyme assay and revealed several compounds with novel scaffolds that show sub-micromolar activity and high selectivity for 11β-HSD1 against 11β-HSD2.