Mechanism of Houpu Wenzhong Decoction in the Treatment of Chronic Gastritis and Depression Based on Network Pharmacology and Molecular Docking

Liang Zhang, Wenying Yu
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Abstract

The study aimed to discuss the possible mechanisms of Houpu Wenzhong Decoction in the treatment of chronic gastritis and depression based on network pharmacology and molecular docking. The chemical components and corresponding targets of seven crude drugs in Houpu Wenzhong Decoction were retrieved from the database TCMSP. The targets for treating chronic gastritis and depression were obtained from the database GeneCards. STRING 11.5 was used to establish the protein-protein interaction network of common targets among “chemical components-chronic gastritis-depression”, and then Cytoscape was employed for visual analysis. The targets with the top ten degrees were selected as key targets, which were then imported to BioGPS to obtain the distribution in organs and tissues. The common targets were analyzed via Go and KEGG pathway enrichment analyses using Metascape. The top ten degrees of active components were verified by molecular docking of key targets. Under the conditions of OB ≥ 30% and DL ≥ 0.18, a total of 144 chemical components and related 251 targets of Houpu Wenzhong Decoction were retrieved. 1192 and 12902 targets were retrieved for chronic gastritis and depression from the GeneCards database, respectively. 104 common targets were obtained by intersection among the two diseases and drug targets. The key common targets have been found to be mainly distributed in organs and tissues, such as the adrenal cortex, amygdala, appendix, adrenal gland, colorectal, liver, and prostates, as observed through BioGPS analysis. 5141 biological processes, 354 cell components, and 615 molecular functions were obtained by GO functional enrichment analysis, and 302 signal pathways were obtained by KEGG enrichment analysis. Among these, IL-17, TNF, PI3K-Akt, and toll-like receptor signaling pathway have been found to be involved. Molecular docking results showed the key active components, naringenin and hesperidin, to have good binding activities with targets STAT3 and Jun. 104 common targets between chronic gastritis and depression have been obtained as the basis for Houpu Wenzhong Decoction to treat the two diseases. The ten key active ingredients have been found to act on 15 key signal pathways through 104 common key targets to treat the two diseases.
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基于网络药理学和分子对接的厚朴温中煎剂治疗慢性胃炎和抑郁症的机制研究
本研究旨在基于网络药理学和分子对接,探讨厚朴温仲汤治疗慢性胃炎和抑郁症的可能机制。从数据库TCMSP中检索厚朴温中汤中7种药材的化学成分及相应的靶点。治疗慢性胃炎和抑郁症的靶点来自GeneCards数据库。利用STRING 11.5建立“化学成分-慢性胃炎-抑郁症”共同靶点的蛋白-蛋白相互作用网络,然后利用Cytoscape进行可视化分析。选取度最高的10个靶点作为关键靶点,导入到biogps中,获取其在器官和组织中的分布。使用metscape通过Go和kegg通路富集分析分析共同靶点。通过对关键靶点的分子对接,验证了活性成分的前十位。在OB≥30%、DL≥0.18的条件下,共检索到厚朴温中汤的144个化学成分及相关靶点251个。分别从GeneCards数据库中检索了1192和12902个慢性胃炎和抑郁症的靶标。通过两种疾病和药物靶点的交叉得到了104个共同靶点。通过biogps分析发现,关键的共同靶点主要分布在器官和组织中,如肾上腺皮质、杏仁核、阑尾、肾上腺、结肠、肝脏和前列腺。通过GO功能富集分析获得了5141个生物过程、354个细胞成分和615个分子功能,通过kegg富集分析获得了302个信号通路。其中IL-17、TNF、PI3K-Akt、toll样受体信号通路均参与其中。分子对接结果显示,获得了关键活性成分柚皮素和橙皮苷与STAT3靶点和6 .104靶点具有良好的结合活性,为厚朴温中汤治疗慢性胃炎和抑郁症提供了依据。已经发现10种关键活性成分通过104个常见关键靶点作用于15个关键信号通路,以治疗这两种疾病。
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