目的 通过网络药理学、分子对接和分子动力学模拟（MD）探讨黄连治疗溃疡性结肠炎的作用机制。方法 利用TCMSP和UniProt数据库获取黄连活性成分及其对应靶点，经GeneCards、OMIM、Drugbank、TTD、DisGeNET数据库筛选溃疡性结肠炎相关靶点，利用Venny 2.1.0获取黄连和溃疡性结肠炎的交集靶点，并上传String 11.0数据库绘制蛋白相互作用（PPI）网络图。通过Cytoscape3.9.0的Cyto Hubb插件和“药物活性成分–靶点–通路网络图”筛选核心靶点。借助Metascape数据库对交集靶点进行基因本体功能注释（GO）及京都基因与基因组百科全书（KEGG）通路富集分析。通过Autodock Tools 1.5.6软件将活性成分与核心靶点进行分子对接。用分子动力学模拟法验证最佳结合模型的稳定性。结果 共筛选出黄连7个活性成分及其137个靶点，溃疡性结肠炎1 258个相关靶点和81个交集靶点。核心靶点包括蛋白激酶B1（Akt1）、B淋巴细胞2（BCL2）、有丝分裂原活化蛋白激酶1（MAPK1）等。生物过程包括无机物的反应、细胞因子受体结合等。KEGG通路富集主要包括MAPK信号通路等。分子对接结果显示，黄连的核心活性成分能够很好地与关键靶点结合。MD进一步验证了能量结合最好的小檗碱与白细胞介素（IL）-1β的结合能为−36.19 kJ/mol。结论 黄连可能通过多成分、多靶点及多通路参与溃疡性结肠炎的治疗。

Objective To investigate the mechanism of Coptis chinensis in treatment of ulcerative colitis by network pharmacology, molecular docking, and molecular dynamics simulation (MD). Methods The active ingredients of Coptis chinensis and its corresponding targets were obtained by TCMSP and UniProt databases. The targets related to ulcerative colitis were screened by GeneCards, OMIM, Drugbank, TTD, and DisGeNET databases. The intersection targets of Coptis chinensis and ulcerative colitis were obtained by Venny 2.1.0. The String 11.0 database was uploaded to map the protein interaction (PPI) network. Core targets are screened using the Cyto Hubb plugin of Cytoscape3.9.0 and the drug active ingredients–target–pathway network diagram. The gene ontology Function annotation (GO) and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed for the intersection targets using Metascape database. Molecular docking of the active ingredient with the core target was performed using Autodock Tools 1.5.6 software. The stability of the optimal binding model was verified by molecular dynamics simulation. Results A total of 7 active ingredients and 137 targets of Coptis chinensis, 1 258 associated targets and 81 intersection targets of ulcerative colitis were screened. Core targets include Akt1, BCL2, MAPK1, etc. Biological processes include the reaction of inorganic substances, cytokine receptor binding, etc. The enrichment of KEGG pathway mainly includes MAPK signaling pathway and so on. The results of molecular docking showed that the core active components of Coptis chinensis could combine well with key targets. MD further verified that the binding energy of berberine with IL-1β with the best energy binding capacity was −36.19 kJ/mol. Conclusion It is suggested that Coptis chinensis may treat ulcerative colitis by acting through a multi-component, multi-target, and multi-pathway mechanism.

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云南省科技厅科技计划项目(202101AZ070001-268);昆明市卫生健康委员会卫生科研课题项目(2022-04-01-009);昆明市卫生科技人才培养项目暨“十百千”工程(2022-SW(后备)-60)