Virtual screening and MD to target β4GalT7, a GAG biosynthesis enzyme
Regional PEPS project, Collab MolCelTEG team @IMoPA lab (UL/CNRS)
The β4GalT7 glycosyltransferase initiates the biosynthesis of glycosaminoglycans (GAGs). It is a prime target for the development of molecules aimed at correcting a defect in the synthesis or degradation of GAGs, especially in rare genetic diseases. The classical approaches to search for active molecules _ by modifying known ligands _ have failed for this target. We propose to explore a broader chemical diversity through a new approach, combining active site dynamic modeling, virtual screening and in vitro and in vitro “hit” compounds testing.