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, Valentin A. Chebanov

Journal Name: Letters in Drug Design & Discovery

Volume 13 , Issue 3 , 2016


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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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Article Details

VOLUME: 13
ISSUE: 3
Year: 2016
Published on: 12 February, 2016
Page: [226 - 233]
Pages: 8
DOI: 10.2174/157018081303160212110319
Price: $65

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