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Open Access Green as soon as Postprint is submitted to ZB.
Identification of chemically diverse, novel inhibitors of 17β-hydroxysteroid dehydrogenase type 3 and 5 by pharmacophore-based virtual screening.
J. Steroid Biochem. Mol. Biol. 125, 148-161 (2011)
17β-Hydroxysteroid dehydrogenase type 3 and 5 (17β-HSD3 and 17β-HSD5) catalyze testosterone biosynthesis and thereby constitute therapeutic targets for androgen-related diseases or endocrine-disrupting chemicals. As a fast and efficient tool to identify potential ligands for 17βHSD3/5, ligand- and structure-based pharmacophore models for both enzymes were developed. The models were evaluated first by in silico screening of commercial compound databases and further experimentally validated by enzymatic efficacy tests of selected virtual hits. Among the 35 tested compounds, 11 novel inhibitors with distinct chemical scaffolds, e.g. sulfonamides and triazoles, and with different selectivity properties were discovered. Thereby, we provide several potential starting points for further 17β-HSD3 and 17β-HSD5 inhibitor development. Article from the Special issue on Targeted Inhibitors.
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Publication type
Article: Journal article
Document type
Scientific Article
Keywords
Pharmacophore screening; Inhibitor development; Steroid-dependent disease; Androgens; Estrogens
ISSN (print) / ISBN
0960-0760
e-ISSN
0960-0760
Quellenangaben
Volume: 125,
Issue: 1-2,
Pages: 148-161
Publisher
Elsevier
Publishing Place
Oxford
Non-patent literature
Publications
Reviewing status
Peer reviewed
Institute(s)
Molekulare Endokrinologie und Metabolismus (MEM)