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Schuster, D.* ; Kowalik, D. ; Kirchmair, J.* ; Laggner, C.* ; Markt, P.* ; Aebischer-Gumy, C.* ; Ströhle, F. ; Möller, G. ; Wolber, G.* ; Wilckens, T.* ; Langer, T.* ; Odermatt, A.* ; Adamski, J.

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)
DOI PMC
Open Access Green möglich sobald Postprint bei der ZB eingereicht worden ist.
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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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Schlagwörter Pharmacophore screening; Inhibitor development; Steroid-dependent disease; Androgens; Estrogens
Sprache
Veröffentlichungsjahr 2011
HGF-Berichtsjahr 2011
ISSN (print) / ISBN 0960-0760
e-ISSN 0960-0760
Zeitschrift Journal of Steroid Biochemistry and Molecular Biology, The
Quellenangaben Band: 125, Heft: 1-2, Seiten: 148-161 Artikelnummer: , Supplement: ,
Verlag Elsevier
Verlagsort Oxford
Begutachtungsstatus Peer reviewed
Institut(e) Molekulare Endokrinologie und Metabolismus (MEM)
POF Topic(s) 30201 - Metabolic Health
Forschungsfeld(er) Genetics and Epidemiology
PSP-Element(e) G-505600-001
PubMed ID 21300150
DOI 10.1016/j.jsbmb.2011.01.016
Scopus ID 79957731848
Erfassungsdatum 2011-09-01
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