Exploration of the Mechanism of Yangxue Qingnao Granules in the Treatment of Hypertension Based on Network Pharmacology and Molecular Docking
10.19378/j.issn.1003-9783.2024.08.012
- VernacularTitle:基于网络药理学及分子对接探讨养血清脑颗粒治疗高血压的作用机制
- Author:
Jiawen SHI
1
,
2
;
Lei HAO
;
Yu WANG
;
Zhipeng HUO
;
Yiqian ZHANG
;
Zhaohui SONG
;
Yi HE
Author Information
1. 天士力医药集团股份有限公司研究院现代中药开发中心,天津 300410
2. 天士力医药集团股份有限公司现代中药创制全国重点实验室,天津 300410
- Keywords:
Yangxue Qingnao Granules;
Siwu Decoction;
hypertension;
network pharmacology;
molecular docking technology;
mechanism;
anti-inflammatory effect
- From:
Traditional Chinese Drug Research & Clinical Pharmacology
2024;35(8):1206-1214
- CountryChina
- Language:Chinese
-
Abstract:
Objective To explore the mechanism of Yangxue Qingnao Granules(Siwu Decoction modified)in the treatment of hypertension based on network pharmacology and molecular docking.Methods The chemical composition analysis results of Yangxue Qingnao Granules in the early stage of the research group were used as the basis for the screening of active compounds.The oral bioavailability≥30%and drug-likeness≥0.18 were used as the screening conditions,and the blood components were supplemented in combination with the literature.TCMSP,chemical professional database and SWISS database were used to predict the targets of potential active compounds of Yangxue Qingnao Granules.Hypertension-related targets were obtained through GeneCards and DiGSeE databases.The intersection of the targets related to hypertension disease and the targets of the potential active compounds of Yangxue Qingnao Granules(common targets)is the potential target of Yangxue Qingnao Granules for the treatment of hypertension.The potential targets were matched with the potential active compounds of Yangxue Qingnao Granules to obtain the antihypertensive active compounds of Yangxue Qingnao Granules.PPI analysis was performed on the potential targets of serum brain granules in the treatment of hypertension through the STRING database,and the core targets were screened according to the degree value.The David database was used to analyze the GO function and KEGG pathway enrichment of the core targets.The core targets with the top six degrees were selected as the docking target proteins,and molecular docking verification was performed with the antihypertensive active compounds.Results A total of 32 potential active compounds,161 active compound targets and 1 539 hypertension-related targets were obtained.After intersection,88 potential targets(common targets)of Yangxue Qingnao Granules in the treatment of hypertension were obtained,involving 29 antihypertensive active compounds.PPI analysis screened 14 core targets:PPARG,ACHE,IL4,CCL2,JUN,NOS3,APP,IL1B,CAT,PTGS2,CASP3,TP53,TNF,IL6,involving 158 GO entries and 13 signaling pathways.Five key active ingredients,chlorogenic acid,rosmarinic acid,paeoniflorin catechinic acid and aloe emodin,were obtained by molecular docking,which were combined with PTGS2,CASP3,TNF,CAT,TP53 and IL6,respectively.Conclusion Yangxue Qingnao Granules may act on core targets such as PTGS2 and CASP3 through key active components such as chlorogenic acid and rosmarinic acid,regulate key pathways such as TNF signaling pathway,MAPK signaling pathway and Toll-like receptor signaling pathway,and play a role in the treatment of hypertension through anti-inflammatory effects.
