Please, check our recent publication in Bioorganic Chemistry (IF 4.831):
Combined In Silico and In Vitro Studies to Identify Novel Antidiabetic Flavonoids Targeting Glycogen Phosphorylase
Natércia F. Brás, Rui P.P. Neves, Filipa A. A. Lopes, Márcia A.S. Correia, Angelina S. Palma, Sérgio F. Sousa, Maria J. Ramos
DOI: 10.1016/j.bioorg.2020.104552 | Bioorganic Chemistry
In this paper free-energy calculations and microscale thermophoresis approaches were performed to get an in-depth assessment of the binding affinities and elucidate intermolecular interactions of several flavonoids at the inhibitor site of Glycogen Phosphorylase. The results presented provide helpful insight to plan further structural modifications through organic synthesis approaches and develop more effective pharmaceuticals for Type 2 Diabetes treatment, and serve as the starting point for the exploration of food products for therapeutic usage, as well as for the development of novel bio-functional food and dietary supplements/herbal medicines.