Fig. 4

Molecular docking of Dexa and fructose-1,6-bisphosphate (FBP, PKM2 activator). (A) Dexa (red) bound to FBP (green) with a binding energy of -7.7 kcal/mol in the docked model; (B) Magnified view of the docked structure (in the white box) indicating the interaction between Dexa and FBP; (C) Two-dimensional ligand-molecular (Dexa-FBP) interactions diagram. Dexa interacts with the residues of the binding of FBP mainly via the hydrogen bond and van der Waals forces