A full conformational characterization of antiandrogen cortexolone-17α-propionate and related compounds through theoretical calculations and nuclear magnetic resonance spectroscopy
| Autor: | Laura Legnani, Patrizia Ferraboschi, Luigi Moro, Diego Colombo, Giuseppe Celasco, Laura Ragonesi |
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| Přispěvatelé: | Ferraboschi, P, Legnani, L, Celasco, G, Moro, L, Ragonesi, L, Colombo, D |
| Rok vydání: | 2014 |
| Předmět: |
Pharmacology
molecular modeling medicine.drug_class Chemistry Stereochemistry Antiandrogens Organic Chemistry Pharmaceutical Science Cortexolone 17α-propionate Nuclear magnetic resonance spectroscopy urologic and male genital diseases Antiandrogen Biochemistry Characterization (materials science) NMR spectroscopy Biological profile Drug Discovery medicine Molecular Medicine Molecule Steroid |
| Zdroj: | Med. Chem. Commun.. 5:904-914 |
| ISSN: | 2040-2511 2040-2503 |
| DOI: | 10.1039/c4md00049h |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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