Structure-based virtual screening for identification of novel 11β-HSD1 inhibitors

摘要：

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.

作者: Huaiyu Yang Yu Shen Junhua Chen Qunfeng Jiang Ying Leng Jianhua Shen

作者单位: Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Mater Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Mater

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 705-709

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）