Research Paper Volume 13, Issue 15 pp 19460—19474

Figure 5. Molecular dynamics simulation of the binding site of PE and AKT protein. The 3D structure of PE was obtained from PubChem. The initial X-ray crystal structure of AKT was obtained from the Protein Data Bank. (A) 3D structure of AKT with PE (Cartoon mode); (B) 3D structure of AKT with PE (Surface mode); (C) PE and AKT proteins are predicted to bind to the amino acid residue aspartic acid 184 (ASP-184); The autodock4 software was used for molecular docking simulation, and 2.5x10⁶ operations were executed, used to find potential docking sites.