基于分子对接探究熊果酸衍生物H21对引起炎症的关键蛋白的作用

利用分子对接方法，探究 H21 对分泌炎症因子的关键蛋白的影响. 从引起炎症的经典通路中选取关键靶蛋白，通过Glide分子对接，将 H21 和原配体、靶蛋白对接. 通过二者对接得到分值，筛选与 H21 结合较好的靶蛋白及关键氨基酸，并分析其二者的相互作用. 结果显示: H21 与Toll-like通路中关键蛋白IRAK1蛋白结合较好，Glide-gscore为-9.873, 优于原配体， H21 与IRAK1结合的关键氨基酸为Ile218；理论数据表明:抗炎药物 H21 可能作用于IRAK1蛋白，通过影响IRAK1蛋白的表达，从而发挥抗炎作用，为揭示 H21 的抗炎机制和作用靶点提供了理论依据.

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.