Investigation in silico the interaction of oxazolinyl derivatives of [17(20)E]-21-norpregnene with androgen receptor.

  • 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
Keywords: prostate cancer; androgen receptor; derivatives of pregna-5,17(20)-diene; docking; molecular dynamics; MM-GBSA method


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.


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Experimental Research