Table 3 The docking scores of the emodin, aloe-emodin and 9Y5 and their interactions with the active site of p38alpha enzyme crystal structure (PDB ID: 5OMH)
Ligand | Docking Score (kcal/mol) | H-bond | Halogen bond |
|---|---|---|---|
9Y5 | -5.9 | ASP168 | HIE107, MET109 |
Emodin | -6.5 | GLY110, ASP112 | - |
Aloe-emodin | -6.16 | LYS53, GLY110, MET109 | - |