20.500.12556/RUL-168197 New inhibitors of β-1,4-galactosyltransferase I discovered by virtual screening Seven different enzymes comprise the galactosyltransferases family, of which β-1,4-galactosyltransferase I (β-1,4-GALT1) is the major contributor to galactosylation activity in cells. Since abnormalities in galactosylation are associated with many pathophysiological conditions, β-1,4-GALT1 is an interesting new target for drug discovery and molecular probe design. There are several known β-1,4-GALT1 inhibitors, but most of them suffer from low cell permeability and thus low in vivo activity. In the present work, we describe an in silico screening performed using commercially available virtual compound libraries that led us to the discovery of novel β-1,4-GALT1 inhibitors. A virtual screening campaign was performed by docking compound libraries to the binding site of β-1,4-GALT1, followed by biological evaluation of selected hits for their β-1,4-GALT1 inhibitory activity. The IC$_{50}$ values were determined for the best performing inhibitors to obtain new chemotypes of β-1,4-GALT1 inhibitors. β-1 4-GALT1 inhibitors galactosylation β-1 4-galactosyltransferase I enzyme inhibitor galactosyltransferase UDP-Glo assay virtual screening galaktoziltransferaza galaktozilacija zaviralci β-1 4-GALT1 farmacevtska kemija true false true Angleški jezik Slovenski jezik Članek v reviji 2025-04-02 11:17:05 2025-04-02 11:17:07 2025-04-03 04:02:36 0000-00-00 00:00:00 2025 0 0 6 str. iss. 7, art. e202400896 Vol. 20 2025 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 615.4:54 1860-7187 10.1002/cmdc.202400896 223097859 ChemMedChem_-_2024_-_Kranjc_-_New_Inhibitors_of__‐1_4‐Galactosyltransferase_I_Discovered_by_Virtual_Screening.pdf ChemMedChem_-_2024_-_Kranjc_-_New_Inhibitors_of__‐1_4‐Galactosyltransferase_I_Discovered_by_Virtual_Screening.pdf 1 0696283F1B4299FB4E8114BFF001F422 d86755566879131eb80c35922b20efe2fd8d65bc701b2cea00fdc81b48dad329 fad6b2b7-0fa2-11f0-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=201295 https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cmdc.202400896 1 35be8686-0fa2-11f0-b232-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=201294 Fakulteta za farmacijo 0 0 0