Testosterone derivatives: Their conformational preferences studied by chiroptical spectroscopy and density functional theory

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F25%3A43931412" target="_blank" >RIV/60461373:22340/25:43931412 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0022286025000560" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0022286025000560</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molstruc.2025.141367" target="_blank" >10.1016/j.molstruc.2025.141367</a>

Result language
angličtina
Original language name
Testosterone derivatives: Their conformational preferences studied by chiroptical spectroscopy and density functional theory
Original language description
Testosterone, the most important human male sex hormone, plays a key role in multiple important biological processes. Along with its ester derivatives, they are often abused by amateur as well as professional sportsmen and bodybuilders for muscle growth enhancement. Their overuse, however, can lead to serious health problems. In this work, electronic and vibrational circular dichroism (ECD, VCD) and density functional theory (DFT) calculations were used for a detailed analysis of testosterone and testosterone propionate in solutions. Stable conformers were found for both compounds, their spectra were calculated and subsequently compared to the experiment. In the case of testosterone propionate, DFT and VCD combined with a shape fitting algorithm suggested relative abundances of the stable conformers, which should be independently verified. Also, the influence of two different solvents (water and methanol) on the ECD spectra was examined. Chiroptical spectroscopy proved to be a powerful tool for analysing steroid compounds, the biological activity of which has attracted attention for many decades. © 2025 Elsevier B.V.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10406 - Analytical chemistry

Project
<a href="/en/project/VJ01010043" target="_blank" >VJ01010043: Pharmacrime – forensic identification of prohormones and counterfeid medicine</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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