摘要
应用网络药理学和分子对接技术探讨彝族药金胃泰胶囊治疗急慢性胃炎、胃及十二指肠溃疡和慢性结肠炎的物质基础和作用机制。通过TCMSP,CNKI,PubMed收集金胃泰胶囊组成中药的化学成分,经SwissTargetPrediction进行成分-靶点预测;从OMIM收集急慢性胃炎、胃及十二指肠溃疡和慢性结肠炎疾病的相关基因,通过Venny分析,获得金胃泰胶囊治疗相关胃肠疾病的潜在靶点;使用DAVID数据库进行GO和KEGG富集分析;通过STRING数据库获得蛋白相互作用,应用Cytoscape软件实现蛋白相互作用可视化;使用AutoDock Vina软件对AKT1,EGFR,PTPN11及其反向筛选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疾病的潜在作用机制。结果获得金胃泰胶囊潜在活性成分86个,治疗急慢性胃炎、胃及十二指肠溃疡和慢性结肠炎的潜在靶点共268个。KEGG富集筛选得到20条与急慢性胃炎、胃及十二指肠溃疡、慢性结肠炎有关的通路,主要涉及钙信号通路、趋化因子信号通路等。分子对接显示AKT1,EGFR,PTPN11与其反向筛选的化学成分具有较好的结合活性。金胃泰胶囊可能通过作用于AKT1,EGFR,PTPN11等靶点,在细胞炎症和免疫、细胞增殖和凋亡、幽门螺杆菌感染、胃肠道等相关的15条信号通路发挥治疗急慢性胃炎、胃及十二指肠溃疡和慢性结肠炎的作用。
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.
作者
黎彩凤
张丰荣
祝娜
崔建枝
唐仕欢
李志勇
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,Jinan 250300,China;School of Pharmacy,Minzu University of China,Beijing 100081,China;Basic Medical College,Shanxi University of Traditional Chinese Medicine,Taiyuan 030000,China;Institute of Chinese Materia Medica,China Academy of Chinese Medical Sciences,Beijing 100700,China;Faculty of Life Science and Technology,Kunming University of Science and Technology,Kunming 650504,China)
出处
《中国中药杂志》
CAS
CSCD
北大核心
2021年第4期865-876,共12页
China Journal of Chinese Materia Medica
基金
中央民族大学自主科研项目-交叉学科研究专项(2020MDJC04)
江西民族传统药现代科技与产业发展协同创新中心项目(JXXT2018005)。
关键词
金胃泰胶囊
网络药理学
分子对接
急慢性胃炎
胃及十二指肠溃疡
慢性结肠炎
Jinweitai Capsules
network pharmacology
molecular docking
acute and chronic gastritis
gastric and duodenal ulcers
chronic colitis
