Fig. 4: Molecular docking and molecular dynamics simulation.

a Three-dimensional crystal structure of the complex of OA (ZINC95098891) with GSK3β (PDB ID: 4ACC). b Plots of root-mean-square deviation (RMSD) of heavy atoms of GSK3β (red) and OA (blue). c Surface presentation of the GSK3β-OA complex crystal structure at 0 and 100 ns