Discussion on the substance basis and possible mechanism of Xiefei Lishui Prescription in the treatment of heart failure based on UPLC-Q-TOF-MS combined with network pharmacology
10.3760/cma.j.cn115398-20230605-00034
- VernacularTitle:基于UPLC-Q-TOF-MS技术结合网络药理学探讨泻肺利水方治疗心力衰竭的物质基础及可能作用机制
- Author:
Shuaijie GUO
1
;
Sinai LI
;
Weihong LIU
;
Lei ZHANG
;
Juju SHANG
;
Hongxu LIU
;
Mingxue ZHOU
Author Information
1. 首都医科大学附属北京中医医院，北京 100010
- Keywords:
Heart failure;
Xiefei Lishui Prescription;
Network pharmacology;
UPLC-Q-TOF-MS;
Molecular docking simulation
- From:
International Journal of Traditional Chinese Medicine
2024;46(3):345-352
- CountryChina
- Language:Chinese
-
Abstract:
Objective:To explore the effective components and potential mechanisms of Xiefei Lishui Prescription in the treatment of heart failure.Methods:Ultra high-performance liquid chromatography tandem four stage rod time of flight mass spectrometry (UPLC-Q-TOF-MS) technology was used to analyze and identify the active components of Xiefei Lishui Prescription. Drug targets were predicted through the Swiss Target Prediction database, and disease targets were collected from Gene Cards, Dis GENET, and TTD databases. The intersection of drug targets and disease targets was screened using a STRING database for protein interaction to identify core targets. The core targets were included in the DAVID database for GO enrichment and KEGG analysis. Finally, molecular docking validation was performed between the drug components and the corresponding core targets.Results:The results identified 10 active components of Xiefei Lishui Prescription, and 8 potential active components were screened using network pharmacology for the treatment of heart failure with Xiefei Lishui Prescription, corresponding to 160 related action targets. A total of 1 305 disease-related targets were collected, and a total of 51 targets ad 17 core targets were included in the string database for protein interaction analysis. GO functional enrichment and KEGG analysis indicated that the mechanism of Xiefei Lishui Prescription in treating heart failure may be related to pathways such as protein binding, ATP binding, and negative regulation of the VEGF signaling pathway and T cell receptor pathway during apoptosis. The molecular docking results showed that baicalin exhibited good binding activity with ESR1, sorghum isoflavones with ESR1, and quercetin with AKT1, EGFR, IL2, and ABCB1.Conclusion:Xiefei Lishui Prescription may exert therapeutic effects on heart failure through multiple pathways by targeting ESR1, AKT1, EGFR, and other targets.
