基于网络药理学和分子对接技术揭示血府逐瘀口服液抗血栓的活性成分和作用机制

doi:10.3976/j.issn.1002-4026.20230130

Abstract

Abstract:

The aim of this study is to reveal the mechanism of Xuefuzhuyu oral liquid in treating thrombotic diseases and to explore its effective antithrombotic active ingredients. The Traditional Chinese Medicine Systems Pharmacology database was used to search for the active ingredients or related components of Xuefuzhuyu oral liquid. A protein-protein interaction network was constructed using the STRING database to obtain the core targets. A “component-target”network diagram was constructured using Cytoscape, which was used to perform topological,GO and KEGG enrichment analyses on core components to predict the antithrombotic mechanism action. Molecular docking was conducted on the key components and action targets according to the degree ranking. 81 core components, such as tumor necrosis factor (TNF), ALB, and AKT1 were obtained via network topology analysis screening.A total of 304 biological processes (BPs), 72 molecular functions, and 41 cell components were analyzed using GO enrichment analysis, and pathway enrichment yielded 80 signaling pathways, such as the coagulation cascade responseand TNF pathway.Molecular docking results showed that Sainfuran, Xambioona, and 7-methoxy-2-methyl isoflavone have good affinity with target proteins ESR1, F2, IL-2, KDR, MET, and MMP3. This study provides a reference for the application of Xuefuzhuyu oral liquid in antithrombotic therapies.

Key words: Xuefuzhuyu oral liquid, antithromboticagent, thrombus, network pharmacology, molecular docking, mechanism of action

CLC Number:

R285

LIN Shenghua, XUE Chang, MA honglin, FAN Wei, SHEN Chuanlin, CHEN Jiayu, SUN Botong, DU Xingshuo, ZHAN Wen, LI Xiaobin, ZHANG Shanshan, JIN Meng, HE Qiuxia. Study of the active components and mechanism of action of antithrombotic Xuefuzhuyu oral liquid based on network pharmacology and molecular docking technology[J].Shandong Science, 2024, 37(4): 26-33.

Figures/Tables 4

References 35

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活性成分	结合能
活性成分	ESR1	F2	IL2	KDR	MET	MMP3
Sainfuran	-4.80	-5.29	-5.15	-7.25	-5.75	-7.60
Xambioona	-7.58	-7.44	-7.20	-9.54	-8.92	-9.10
7-Methoxy-2-methyl isoflavone	-6.52	-6.27	-7.30	-8.27	-7.14	-7.32

Study of the active components and mechanism of action of antithrombotic Xuefuzhuyu oral liquid based on network pharmacology and molecular docking technology

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