Study on the molecular mechanism of Linggui Zhugan Decoction in treating hypertension and obesity based on network pharmacology and molecular docking technology
10.3760/cma.j.cn115398-20220318-00218
- VernacularTitle:基于网络药理学和分子对接技术探究苓桂术甘汤干预高血压病和肥胖症“异病同治”作用机制
- Author:
Jixin LI
1
;
Wenru WANG
;
Yan REN
;
Linjie QIU
;
Xinzi SONG
;
Haiyan REN
;
Xiaoqing LIU
;
Jin ZHANG
Author Information
1. 中国中医科学院西苑医院治未病中心，北京 100091
- Keywords:
Obesity;
Essential hypertension;
Network pharmacology;
Molecular docking simulation;
Linggui Zhugan Decoction;
Treating different diseases with same method
- From:
International Journal of Traditional Chinese Medicine
2023;45(4):456-463
- CountryChina
- Language:Chinese
-
Abstract:
Objective:To explore the material basis and mechanism of Linggui Zhugan Decoction in treating hypertension and obesity by means of network pharmacology and molecular docking technique.Methods:The TCMSP was retrieved and the main active components and action targets of Linggui Zhugan Decoction were screened. The GeneCards, OMIM, TTD, DisGeNET and DrugBank databases were used to screen disease-related targets of hypertension and obesity. The Cytoscape 3.9.0 was used to draw Chinese materia medica-composition-intersection target-disease network diagram. The STRING 11.5 database was used to draw PPI network. The cytoNCA plug-in was used to screen core active components and targets. The bioenrichment analysis of GO and KEGG was carried out in the R4.1.2, and the Chinese materia medica-intersection target-path diagram was drawn, and the core active components and core targets were docked in PyMOL and AutoDockTools 1.5.7.Results:A total of 102 potentially active components and 62 intersection targets were obtained, and 8 active components and 7 core targets were screened. Enrichment analysis showed that the key targets were mainly enriched through the signaling pathways of fluid shear stress and atherosclerosis, lipid and atherosclerosis, and AGE-RAGE, which were involved in biological processes such as the response to nutritional levels and the regulation of small molecule metabolism. Molecular docking showed that there were 37 groups with addinity < -7 kcal/mol.Conclusion:The main active components of Linggui Zhugan Decoction are quercetin, kaempferol and naringenin, which may play a role in fluid shear stress and atherosclerosis pathway, lipid and atherosclerosis pathway and AGE-RAGE signal pathway through AKT1, EGFR, IL1B and other targets.
