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Article in Chinese | WPRIM | ID: wpr-878950


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.

Capsules , Drugs, Chinese Herbal , Gastrointestinal Diseases/drug therapy , Helicobacter Infections , Helicobacter pylori , Humans , Medicine , Molecular Docking Simulation
Article in Chinese | WPRIM | ID: wpr-872646


The scientific interpretation of the connotation of traditional Chinese medicine (TCM) theory is an important part of the development of TCM. Combined ancient classic theories with modern science and technology is a new path for the innovative development of TCM theory. Based on this, taking Zhishi Xiebai Guizhitang as an example, the molecular mining technology of integrative pharmacology-based research platform of TCM V2.0 (TCMIP V2.0) was used to analyze the mechanism of Zhishi Xiebai Guizhitang in preventing and treating gastropathic stomachache. A total of 220 chemical components in Zhishi Xiebai Guizhitang were obtained, and 674 targets were involved, of which 12 core targets directly affected angina pectoris and gastroesophageal reflux disease, including insulin (INS), glyceraldehyde-3-phosphate dehydrogenase (GAPDH), RAC-α serine/threonine-protein kinase 1 (AKT1), tumour protein p53 (TP53), albumin (Alb), mitogen-activated protein kinase 3 (MAPK3), interleukin-6 (IL-6), etc. And tumor necrosis factor (TNF) signaling pathway, phosphatidylinositol 3-kinase/protein kinase B (PI3K/Akt) signaling pathway, IL-17 signaling pathway, hypoxia-inducible factor-1 (HIF-1) signaling pathway and other 121 pathways involved in these related diseases. All of these are the biological basis of Weiluo Tongxin theory. Combing the classical theories of TCM combined with the exploring the molecular mechanism of representative prescriptions can provide a demonstration and reference for the scientific connotation research of TCM theory.

Article in Chinese | WPRIM | ID: wpr-878774


This study aimed to explore the optimal indications and mechanism of Uncariae Ramulus cum Uncis(UR)-Eucommiae Cortex(EC) in lowering blood pressure based on network pharmacology and molecular docking. Chemical constituents were collected and screened by TCMSP database. Swiss Target Prediction platform was used to predict the related targets of the drug. OMIM, TCMIP and GeneCards databases were used to collect hypertension-related genes, and the intersections were taken to obtain potential targets for anti-hypertensive treatment of UR-EC. FunRich software was used to enrich the clinical phenotype and expression site of potential target of lowering blood pressure to analyze and predict the optimal indications of UR-EC. STRING database was used for KEGG pathway enrichment analysis, and Cytoscape 3.7.2 was used to construct the network of "composition-target-pathway". The key targets and their corresponding components in the network were analyzed and obtained, and then molecular docking was applied for preliminary verification. Twenty potential active components of UR and 24 potential active components of EC were respectively collected, and 92 anti-hypertensive potential targets of UR-EC were obtained. According to FunRich enrichment results, the optimal indication of UR-EC was pregnancy hypertension, which involved calcium signaling pathway, HIF-1 signaling pathway, neuroactive ligand receptor interaction, renin vascular tightening, VEGF signaling pathway, etc. In addition, AKT1, NOS2, ADRB2, F2, NOS3, SCN5 A, HTR2 A and JAK2 were considered as the key targets in the network. The molecular docking results showed that the screened potential active components had high binding activity with the key targets. This study preliminarily revealed that UR-EC may have therapeutic effects on pregnancy hypertension in terms of sedation, anti-hypertension, anti-inflammatory, anti-oxidation, improvement of vascular endothelial function and so on.

Drugs, Chinese Herbal/pharmacology , Humans , Hypertension/genetics , Medicine, Chinese Traditional , Molecular Docking Simulation , Pregnancy