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Computational study of drugs targeting nuclear receptors [Elektronski vir]Kenda, Maša, farmacevtka ; Sollner Dolenc, MarijaEndocrine-disrupting chemicals have been shown to interfere with the endocrine system function at the level of hormone synthesis, transport, metabolism, binding, action, and elimination. They are ... associated with several health problems in humans: obesity, diabetes mellitus, infertility, impaired thyroid and neuroendocrine functions, neurodevelopmental problems, and cancer are among them. As drugs are chemicals humans can be frequently exposed to for longer periods of time, special emphasis should be put on their endocrine-disrupting potential. In this study, we conducted a screen of 1046 US-approved and marketed small-molecule drugs (molecular weight between 60 and 600) for estimating their endocrine-disrupting properties. Binding affinity to 12 nuclear receptors was assessed with a molecular-docking program, Endocrine Disruptome. We identified 130 drugs with a high binding affinity to a nuclear receptor that is not their pharmacological target. In a subset of drugs with predicted high binding affinities to a nuclear receptor with Endocrine Disruptome, the positive predictive value was 0.66 when evaluated with in silico results obtained with another molecular docking program, VirtualToxLab, and 0.32 when evaluated with in vitro results from the Tox21 database. Computational screening was proven useful in prioritizing drugs for in vitro testing. We suggest that the novel interactions of drugs with nuclear receptors predicted here are further investigated.Source: Molecules [Elektronski vir]. - ISSN 1420-3049 (Vol. 25, iss. 7, 2020, str. 1-14)Type of material - e-article ; adult, seriousPublish date - 2020Language - englishCOBISS.SI-ID - 4896881
Author | Kenda, Maša, farmacevtka ; Sollner Dolenc, Marija |
Title | Computational study of drugs targeting nuclear receptors [Elektronski vir] |
Publication date | 2020-04-01 |
COBISS.SI-ID | 4896881 |
Publication version in repository | Publisher's version |
Publication licence | Creative Commons Attribution 4.0 International |
Embargo | Immediate publication for public |
Project(s) from which the publication was funded
Title | Acronym | Project ID | Funder |
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Farmacevtska kemija: načrtovanje, sinteza in vrednotenje učinkovin | P1-0208-2015 |
Javna agencija za znanstvenoraziskovalno in inovacijsko dejavnost Republike Slovenije |
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Link |
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https://www.mdpi.com/1420-3049/25/7/1616 |
https://repozitorij.uni-lj.si/IzpisGradiva.php?id=133369 |
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Kenda, Maša, farmacevtka | 39201 |
Sollner Dolenc, Marija | 08519 |
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