Abstract
The conformational diversity of isomers of natural and synthetic steroids was analyzed on the basis of semi-empirical quantum chemical calculations and docking. The binding of various isomers and analogues of testosterone to the androgen receptor was modeled. Special attention was paid to the role of structural and thermodynamic factors in determining the preferred isomers of testosterone that might determine the best functioning of its complex with the androgen receptor.
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Samchenko, A.A., Komarov, V.M. & Kondratyev, M.S. The Study of Steroid Keys for Androgen Receptors. BIOPHYSICS 66, 738–745 (2021). https://doi.org/10.1134/S0006350921050213
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DOI: https://doi.org/10.1134/S0006350921050213