Research Paper Volume 13, Issue 15 pp 19460—19474

Pedunculoside protects against LPS-induced mastitis in mice by inhibiting inflammation and maintaining the integrity of blood-milk barrier


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.