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. Author manuscript; available in PMC: 2021 Jun 1.
Published in final edited form as: Chem Biol Drug Des. 2021 Jan 26;97(5):1059–1078. doi: 10.1111/cbdd.13826

FIGURE 1.

FIGURE 1

Design of ITC-containing AR antagonist. (a) Chemical structures of enzalutamide (Enz), sulforaphane (SFN), phenethyl isothiocyanate (PEITC), and ITC-containing AR antagonists (ITC-ARi) 12a, 12b, and 13. (b) The predicted interactions of 12b and Enz with AR. Homology model was constructed by aligning the agonistic form of AR (PDB: 2AMB) with glucocorticoid receptor (GR) antagonistic conformation (PDB: 1NHZ) (Pepe et al., 2013). Docked 12b and Enz are colored in magenta and green, respectively. AR residues involved in drug interactions are depicted as yellow sticks. Dashed lines indicate hydrogen bonds