Tags

Type your tag names separated by a space and hit enter

Structure-based virtual screening for identification of novel 11beta-HSD1 inhibitors.
Eur J Med Chem. 2009 Mar; 44(3):1167-71.EJ

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.

Links

Publisher Full Text (DOI)

Authors+Show Affiliations

Yang H
Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Science and the Graduate School, Chinese Academy of Sciences, 555 Zuchongzhi Road, 201203 Shanghai, China.
Shen Y
No affiliation info available
Chen J
No affiliation info available
Jiang Q
No affiliation info available
Leng Y
No affiliation info available
Shen J
No affiliation info available

MeSH

11-beta-Hydroxysteroid Dehydrogenase Type 1AnimalsEnzyme InhibitorsHumansMiceModels, MolecularMolecular Structure

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

18653260

Citation

Yang, Huaiyu, et al. "Structure-based Virtual Screening for Identification of Novel 11beta-HSD1 Inhibitors." European Journal of Medicinal Chemistry, vol. 44, no. 3, 2009, pp. 1167-71.
Yang H, Shen Y, Chen J, et al. Structure-based virtual screening for identification of novel 11beta-HSD1 inhibitors. Eur J Med Chem. 2009;44(3):1167-71.
Yang, H., Shen, Y., Chen, J., Jiang, Q., Leng, Y., & Shen, J. (2009). Structure-based virtual screening for identification of novel 11beta-HSD1 inhibitors. European Journal of Medicinal Chemistry, 44(3), 1167-71. https://doi.org/10.1016/j.ejmech.2008.06.005
Yang H, et al. Structure-based Virtual Screening for Identification of Novel 11beta-HSD1 Inhibitors. Eur J Med Chem. 2009;44(3):1167-71. PubMed PMID: 18653260.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Structure-based virtual screening for identification of novel 11beta-HSD1 inhibitors. AU - Yang,Huaiyu, AU - Shen,Yu, AU - Chen,Junhua, AU - Jiang,Qunfeng, AU - Leng,Ying, AU - Shen,Jianhua, Y1 - 2008/06/20/ PY - 2008/02/27/received PY - 2008/05/09/revised PY - 2008/06/07/accepted PY - 2008/7/26/pubmed PY - 2009/6/12/medline PY - 2008/7/26/entrez SP - 1167 EP - 71 JF - European journal of medicinal chemistry JO - Eur J Med Chem VL - 44 IS - 3 N2 - 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. SN - 1768-3254 UR - https://www.unboundmedicine.com/medline/citation/18653260/Structure_based_virtual_screening_for_identification_of_novel_11beta_HSD1_inhibitors_ DB - PRIME DP - Unbound Medicine ER -