Li Cai-Feng, Zhang Feng-Rong, Zhu Na, Cui Jian-Zhi, Tang Shi-Huan, Li Zhi-Yong
Academician Workstation,Jiangxi University of Traditional Chinese Medicine Nanchang 330004,China National Resource Center for Chinese Materia Medica,China Academy of Chinese Medical Sciences Beijing 100700,China Yunnan Synergistic Innovation Center for the Exploitation and Research of New Resources of Traditional Chinese Medicine Kunming 650051,China.
College of Traditional Chinese Medicine,Shandong University of Traditional Chinese Medicine Ji'nan 250300,China.
Zhongguo Zhong Yao Za Zhi. 2021 Feb;46(4):865-876. doi: 10.19540/j.cnki.cjcmm.20200916.401.
The network pharmacology and molecular docking methods were used to explore the mechanism of Jinweitai Capsules in the treatment of acute and chronic gastritis, gastric and duodenal ulcers, and chronic colitis. The chemical components of herbs in Jinweitai Capsules were collected through TCMSP, CNKI and PubMed. Target prediction was performed through PubChem and SwissTargetPrediction databases; genes relating to acute and chronic gastritis, gastric and duodenal ulcers, chronic colitis were collected from OMIM database; potential targets of Jinweitai Capsules for relevant gastrointestinal diseases were obtained by Venny analysis; DAVID database was used to perform GO and KEGG enrichment analysis; protein interactions were obtained by STRING database and visua-lized by Cytoscape; AutoDockVina was used for molecular docking of AKT1, EGFR, PTPN11 and its reverse-selected chemical components. Potential mechanisms of Jinweitai Capsules in treating relevant gastrointestinal diseases were clarified according to the results of the docking. The results showed 86 potential active ingredients of Jinweitai Capsules and 268 potential targets for treatment of acute and chronic gastritis, gastric and duodenal ulcers, and chronic colitis. KEGG pathway enrichment analysis showed that 20 pathways relating to acute and chronic gastritis, gastric and duodenal ulcers, and chronic colitis mainly involved calcium signaling pathway and chemokine signaling pathway. Molecular docking showed a good binding activity between AKT1, EGFR, PTPN11 and its reverse screening chemical components. Jinweitai Capsules may exert an effect in the treatment of acute and chronic gastritis, gastric and duodenal ulcers, and chronic colitis by acting on AKT1, EGFR, PTPN11 and other targets in 15 signal pathways relating to cell inflammation and immunity, cell proliferation and apoptosis, Helicobacter pylori infection, and gastrointestinal tract.
采用网络药理学和分子对接方法，探讨金胃泰胶囊治疗急慢性胃炎、胃及十二指肠溃疡、慢性结肠炎的作用机制。通过中药系统药理学数据库与分析平台（TCMSP）、中国知网（CNKI）和美国国立医学图书馆生物医学文献数据库（PubMed）收集金胃泰胶囊中各药材的化学成分。通过化学数据库（PubChem）和瑞士药物靶点预测数据库（SwissTargetPrediction）进行靶点预测；从在线人类孟德尔遗传数据库（OMIM）收集急慢性胃炎、胃及十二指肠溃疡、慢性结肠炎相关基因；通过Venny分析得到金胃泰胶囊治疗相关胃肠道疾病的潜在靶点；利用DAVID数据库进行基因本体（GO）和京都基因与基因组百科全书（KEGG）富集分析；通过STRING数据库获得蛋白质相互作用关系，并利用Cytoscape软件进行可视化展示；运用AutoDockVina对蛋白激酶B1（AKT1）、表皮生长因子受体（EGFR）、蛋白酪氨酸磷酸酶非受体型11（PTPN11）及其反向筛选得到的化学成分进行分子对接。根据对接结果阐明金胃泰胶囊治疗相关胃肠道疾病的潜在作用机制。结果显示，金胃泰胶囊有86种潜在活性成分，以及治疗急慢性胃炎、胃及十二指肠溃疡、慢性结肠炎的268个潜在靶点。KEGG通路富集分析表明，与急慢性胃炎、胃及十二指肠溃疡、慢性结肠炎相关的20条通路主要涉及钙信号通路和趋化因子信号通路。分子对接显示AKT1、EGFR、PTPN11与其反向筛选得到的化学成分之间具有良好的结合活性。金胃泰胶囊可能通过作用于与细胞炎症和免疫、细胞增殖和凋亡、幽门螺杆菌感染以及胃肠道相关的15条信号通路中的AKT1、EGFR、PTPN11等靶点，从而发挥治疗急慢性胃炎、胃及十二指肠溃疡、慢性结肠炎的作用。
