基于网络药理学和分子对接探讨葛根芩连汤治疗溃疡性结肠炎的作用机制*

目的 应用网络药理学和分子对接探讨葛根芩连汤治疗溃疡性结肠炎的作用机制。方法 TCMSP数据库中检索葛根芩连汤的活性成分及靶点。收集DrugBank、DisGeNET、TTD数据库中溃疡性结肠炎疾病靶点。应用Pubchem、Chem3D、PyMOL进行对接配体的构建,Autodock对受体蛋白处理,利用命令符（CMD vina）进行分子对接。应用DAVID进行GO富集分析和KEGG通路分析。结果 葛根芩连汤作用于溃疡性结肠炎114个核心靶点,其中 MAPK3、MAPK1、STAT3、FOS、MAPK14等蛋白是重要作用靶点。橡黄素、山柰酚、汉黄芩素、柚皮素、黄芩素、甘草查尔酮A等是葛根芩连汤的主要活性成分,其可能作用于Cancer、PI3K-Akt、TNF、HIF-1、MAPK、Toll-like receptor、FoxO、Ras等信号通路,从而发挥抗炎、抗氧化损伤、控制细胞凋亡、抑制免疫、延缓肿瘤进展等作用。结论 葛根芩连汤可能通过多成分、多靶点网络作用于溃疡性结肠炎发挥抗炎、抗氧化损伤、延缓肿瘤进展等作用。

Study on the Mechanism of Gegen Qinlian Decoction in the Treatment of Ulcerative Colitis Based on Network Pharmacology and Molecular Docking

Objective To explore the mechanism of Gegen Qinlian Decoction in the treatment of ulcerative colitis by network pharmacology and molecular docking. Methods The components and targets of Gegen Qinlian Decoction were searched in Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). The disease targets of ulcerative colitis in the databases of DrugBank, DisGeNET and TTD were collected. PubChem, Chem3D and PyMOL were used to construct the docking ligands, Autodock was used to process the receptor protein, and CMD vina was used for molecular docking. DAVID was used for GO enrichment analysis and KEGG pathway analysis. Results Gegen Qinlian Decoction could act on 114 core targets of ulcerative colitis, among which MAPK3, MAPK1, STAT3, FOS, MAPK14 were important targets. Quercetin, kaempferol, wogonin, naringenin, baicalein and licorice chalcone A may be the main active components of Gegen Qinlian Decoction, which may act on Cancer, PI3k-Akt, TNF, HIF-1, MAPK, Toll-like receptor, FoxO, Ras and other signaling pathways, so as to play anti-inflammatory, anti oxidative damage, control cell apoptosis, inhibit immunity, and delay tumor progression. Conclusion Gegen Qinlian Decoction may play an anti-inflammatory, anti-oxidation and anti-oxidation role, and delay the progress of tumor through multi-component and multi-target network.