基于网络药理学和分子对接探讨白及治疗溃疡性结肠炎的作用机制

目的:探讨中药白及治疗溃疡性结肠炎的潜在作用机制。方法:在中药系统药理学数据库和分析平台(traditional Chinese medicine systems pharmacology database and analysis platform, TCSMP)上获取白及的有效活性成分和作用靶点,通过GeneCards、OMIM(Online Mendelian Inheritance in Man,OMIM)、Disgent数据库中检索溃疡性结肠炎的疾病靶点,进一步获取药物和疾病的共同靶点,使用Cytoscape软件构建相关网络图,利用STRING数据库对供电靶点进行PPI分析并筛选出核心靶点,利用R语言进行GO和KEGG富集分析靶点的生物学过程和相关通路,最后针对核心靶点和关键成分进行分子对接。结果:筛选得到9个活性成分,疾病靶点共1159个,通过拓扑分析得到核心靶点10个。GO富集分析得到BP、CC、MF条目共30条,KEGG富集分析得到相关信号通路20条。分子对接提示活性成分和核心靶点对接构想稳定。结论:白及治疗溃疡性结肠炎主要与抗炎、调节免疫、促进溃疡愈合等功能相关,作用机制主要涉及PI3K/Akt、Rap1、MAPK等信号通路。

Study on the mechanism of action of Bletilla Striata against ulcerative colitis based on network pharmacology and molecular docking

Objective: To investigate the potential mechanism of action of traditional Chinese medicine Bletilla Striata against ulcerative colitis. Methods: The effective active ingredients and targets of Bletilla Striata were obtained on the traditional Chinese medicine systems pharmacology database and analysis platform (TCSMP), and the effective active ingredients and targets of Bletilla Striata were obtained through GeneCards, Online Mendelian Inheritance in Man (OMIM), Disgent database to retrieve the disease targets of ulcerative colitis, further obtain the common targets of drugs and diseases, use Cytoscape software to construct relevant network diagrams, use STRING database to perform PPI analysis on power supply targets and screen out core targets, use R software to enrich the biological process of GO and related pathways? of KEGG analysis, and finally perform molecular docking for core targets and key components. Results: 9 active ingredients were screened, a total of 1159 disease targets were obtained, and 10 core targets were obtained by topological analysis. GO enrichment analysis obtained a total of 30 BP, CC and MF entries, and KEGG enrichment analysis obtained 20 related signal pathways. Molecular docking suggests that the active ingredient and core target docking concept is stable. Conclusion: The treatment of ulcerative colitis is mainly related to anti-inflammatory, immune regulation, and ulcer healing, and the mechanism of action mainly involves PI3K/Akt, Rap1, MAPK signaling pathways.