A Molecular Docking-based Analysis of the Impact of Ursolic Acid Derivative H21 on Inflammation-Causing Key Proteins

The molecular docking method was used to explore the impact of H21 on key proteins secreting inflammatory factors. Key target proteins were selected from the classic pathways that cause inflammation and H21 and the original ligand with the target protein were docked through Glide molecular docking. The target proteins and key amino acids that were well bound to H21 were screened, and the interaction between them was analyzed. The results showed that H21 bound well to the key protein IRAK1 protein in the Toll-like pathway, and the Glide-gscore is -9.873, better than that of the original ligand. The key amino acids for H21 binding to IRAK1 is Ile218. Theoretical data indicated that the anti-inflammatory drug H21 may act on IRAK1 protein, and by affecting the expression of IRAK1 protein, will exert anti-inflammatory effect. That may provide a theoretical basis for the anti-inflammatory mechanism of H21 and its target of action.