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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.Vir: Molecules [Elektronski vir]. - ISSN 1420-3049 (Vol. 27, iss. 6, 2022, str. 1-21)Vrsta gradiva - e-članek ; neleposlovje za odrasleLeto - 2022Jezik - angleškiCOBISS.SI-ID - 101699843
Avtor
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
Teme
Farmacevtska kemija |
O-GlcNAc transferase |
OGT inhibitors |
virtual screening |
O-GlcNAc transferaza |
zaviralci OGT |
virtualno rešetanje
Avtor | Loi, Elena Maria ... |
Naslov | Discovery of a new drug-like series of OGT inhibitors by virtual screening [Elektronski vir] |
Datum objave | 2022-03-19 |
COBISS.SI-ID | 101699843 |
Verzija objave v repozitoriju | Založnikova različica |
Licenca objave v repozitoriju | Creative Commons Priznanje avtorstva 4.0 Mednarodna |
Embargo | Takojšnja javna objava |
Projekti, iz katerih je bila financirana objava
Naziv | Akronim | Številka projekta | Financer |
---|---|---|---|
Farmacevtska kemija: načrtovanje, sinteza in vrednotenje učinkovin | P1-0208-2022 |
Javna agencija za znanstvenoraziskovalno in inovacijsko dejavnost Republike Slovenije |
Datoteke, ki spadajo k objavi
Povezava |
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https://www.mdpi.com/1420-3049/27/6/1996 |
https://repozitorij.uni-lj.si/IzpisGradiva.php?id=137516 |
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Baze podatkov, v katerih je revija indeksirana
Ime baze podatkov | Področje | Leto |
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Povezave do osebnih bibliografij avtorjev | Povezave do podatkov o raziskovalcih v sistemu SICRIS |
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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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