A full conformational characterization of antiandrogen cortexolone-17α-propionate and related compounds through theoretical calculations and nuclear magnetic resonance spectroscopy
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Ferraboschi P, Legnani L, Celasco G, Moro L, Ragonesi L, Colombo D
A full conformational characterization of antiandrogen cortexolone-17α-propionate and related compounds through theoretical calculations and nuclear magnetic resonance spectroscopy
MedChemComm. 2014 April 4;5:904-914.
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- Abstract
Cortexolone-17α-propionate is a topical antiandrogen under investigation for the treatment of androgen-related skin disorders. A full conformational characterization was realized, in comparison with other steroidal androgens and antiandrogens, by means of theoretical calculations at the B3LYP/6-31G(d) level supported by high-field NMR analyses. All of the studied molecules showed a good overlay; nevertheless, the different functional groups present in the skeleton of the molecules drive the individual biological profile.
