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Discovery of a new drug-like series of OGT inhibitors by virtual screening [Elektronski vir]Loi, Elena Maria ...O-GlcNAcylation is an essential post-translational modification installed by the enzyme O-β-N-acetyl-d-glucosaminyl transferase (OGT). Modulating this enzyme would be extremely valuable to better ... understand its role in the development of serious human pathologies, such as diabetes and cancer. However, the limited availability of potent and selective inhibitors hinders the validation of this potential therapeutic target. To explore new chemotypes that target the active site of OGT, we performed virtual screening of a large library of commercially available compounds with drug-like properties. We purchased samples of the most promising virtual hits and used enzyme assays to identify authentic leads. Structure-activity relationships of the best identified OGT inhibitor were explored by generating a small library of derivatives. Our best hit displays a novel uridine mimetic scaffold and inhibited the recombinant enzyme with an IC50 value of 7 µM. The current hit represents an excellent starting point for designing and developing a new set of OGT inhibitors that may prove useful for exploring the biology of OGT.Source: Molecules [Elektronski vir]. - ISSN 1420-3049 (Vol. 27, iss. 6, 2022, str. 1-21)Type of material - e-article ; adult, seriousPublish date - 2022Language - englishCOBISS.SI-ID - 101699843
Author
Loi, Elena Maria |
Tomašič, Tihomir |
Balsollier, Cyril |
van Eekelen, Kevin |
Weiss, Matjaž |
Gobec, Martina, 1983- |
Alteen, Matthew G. |
Vocadlo, David J. |
Pieters, Roland J. |
Anderluh, Marko
Topics
Farmacevtska kemija |
O-GlcNAc transferase |
OGT inhibitors |
virtual screening |
O-GlcNAc transferaza |
zaviralci OGT |
virtualno rešetanje
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Author | Loi, Elena Maria ... |
Title | Discovery of a new drug-like series of OGT inhibitors by virtual screening [Elektronski vir] |
Publication date | 2022-03-19 |
COBISS.SI-ID | 101699843 |
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 |
---|---|---|---|
Farmacevtska kemija: načrtovanje, sinteza in vrednotenje učinkovin | P1-0208-2022 |
Javna agencija za znanstvenoraziskovalno in inovacijsko dejavnost Republike Slovenije |
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Database name | Field | Year |
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Links to authors' personal bibliographies | Links to information on researchers in the SICRIS system |
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Loi, Elena Maria | ![]() |
Tomašič, Tihomir | 28334 |
Balsollier, Cyril | ![]() |
van Eekelen, Kevin | ![]() |
Weiss, Matjaž | 50503 |
Gobec, Martina, 1983- | 32034 |
Alteen, Matthew G. | ![]() |
Vocadlo, David J. | ![]() |
Pieters, Roland J. | ![]() |
Anderluh, Marko | 21456 |
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