Investigation in Silico the Interaction of Oxazolinyl Derivatives of [17(20)E]-21-norpregnene with Androgen Receptor

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Published: Apr 12, 2018
DOI: https://doi.org/10.18097/BMCRM00008
Keywords:
prostate cancer; androgen receptor; derivatives of pregna-5,17(20)-diene; docking; molecular dynamics; MM-GBSA method

Main Article Content

K.A. Shcherbakov
Institute of Biomedical Chemistry, 10 Pogodinskaya str., Moscow 119121, Russia
D.S. Shcherbinin
Center for Data-Intensive Biomedicine and Biotechnology, Skolkovo Institute of Science and Technology, Moscow, Russia
V.A. Kostin
Institute of Biomedical Chemistry, Moscow, Russia
V.A. Zolottsev
Institute of Biomedical Chemistry, Moscow, Russia
A.Yu. Misharin
Institute of Biomedical Chemistry, Moscow , Russia
A.V. Veselovsky
Institute of Physiologically Active Compounds, Moscow region, Chernogolovka, Russia

Abstract

The ability of novel oxazolinyl derivatives of pregna-5,17(20)-diene to interact with the androgen receptor (AR) was investigated using molecular modelling methods. Six new derivatives differed in oxazolinyl radicals in 17 position were used. It was shown that all compounds were able to docked in the ligand-binding domain of AR only when the AR helix-12 was removed. It is suggested that these compounds have antagonistic properties. Results of docking and simulation of molecular dynamics with estimation of binding energy allow to predict that two compounds can be effective AR antagonists.

Article Details

How to Cite
Shcherbakov, K., Shcherbinin, D., Kostin, V., Zolottsev, V., Misharin, A., & Veselovsky, A. (2018). Investigation in Silico the Interaction of Oxazolinyl Derivatives of [17(20)E]-21-norpregnene with Androgen Receptor. Biomedical Chemistry: Research and Methods, 1(1), e00008. https://doi.org/10.18097/BMCRM00008
Issue
Vol. 1 No. 1 (2018)
Section
EXPERIMENTAL RESEARCH

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