Literature DB >> 18653260

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

Huaiyu Yang1, Yu Shen, Junhua Chen, Qunfeng Jiang, Ying Leng, Jianhua Shen.   

Abstract

Structure-based pharmacophore models were built by using LigandScout and used for virtual screening of the SPECS database to identify new potential 11beta-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 11beta-HSD1 against 11beta-HSD2.

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Year:  2008        PMID： 18653260     DOI： 10.1016/j.ejmech.2008.06.005

Source DB:  PubMed          Journal:  Eur J Med Chem        ISSN： 0223-5234            Impact factor:   6.514


  13 in total

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