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Letters in Drug Design & Discovery

Editor-in-Chief

ISSN (Print): 1570-1808
ISSN (Online): 1875-628X

Substituted 1,2,4-oxodiazoles as Potent Inhibitors of Human 11β - hydroxysteroid Dehydrogenase Type 1 (11β-HSD1): Virtual Screening and Docking Results

Author(s): Dmitry V. Ziolkovskiy, Victoria V. Lipson, Anastasia D. Nikitina and Valentin A. Chebanov

Volume 13, Issue 3, 2016

Page: [226 - 233] Pages: 8

DOI: 10.2174/157018081303160212110319

Price: $65

Abstract

Selective inhibition of 11β-hydroxysteroid dehydrogenase type (11β-HSD1) is considered to be a novel molecular target for treating obesity, metabolic syndrome and type 2 diabetes mellitus. Here we presented identification of 11β-HSD1 inhibitors, selected from combinatorial array of substituted 1,2,4-oxodiazoles, by means of molecular shape superposition screening with vROCS program and docking with HYBRID tool.

23 selected compounds showed strong hydrogen-bond interactions with critical residues such as Ser 170 and Tyr 183 as well as hydrophobic contacts with the rest of enzyme cavity. These substances can be promising for further development of novel potent and selective 11β-HSD1 inhibitors.

Keywords: 11β-hydroxysteroid dehydrogenase; drug design; inhibitors; molecular docking; oxodiazoles; virtual screening.

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