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

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

Volume: 13 Issue: 3

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

Affiliation:

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

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.

Cite this article as:

Ziolkovskiy V. Dmitry, Lipson V. Victoria, Nikitina D. Anastasia and Chebanov A. Valentin, Substituted 1,2,4-oxodiazoles as Potent Inhibitors of Human 11β - hydroxysteroid Dehydrogenase Type 1 (11β-HSD1): Virtual Screening and Docking Results, Letters in Drug Design & Discovery 2016; 13 (3) . https://dx.doi.org/10.2174/157018081303160212110319