scholarly journals Exploring the mechanism of Fu-Zi Decoction in treatment of chronic heart failure based on network pharmacology and molecular docking technology

2021 ◽  
Vol 29 (9) ◽  
pp. 705-715
Keyword(s):  
Heart Failure ◽  
Molecular Docking ◽  
Chronic Heart Failure ◽  
Network Pharmacology

scholarly journals Integrated network pharmacology and molecular docking approaches to reveal the synergistic mechanism of multiple components in Venenum Bufonis for ameliorating heart failure

PeerJ ◽  
2020 ◽  
Vol 8 ◽  
pp. e10107
Author(s):  
Wei Ren ◽  
Zhiqiang Luo ◽  
Fulu Pan ◽  
Jiali Liu ◽  
Qin Sun ◽  
...  
Keyword(s):  
Heart Failure ◽  
Molecular Docking ◽  
Docking Studies ◽  
Network Pharmacology ◽  
Active Components ◽  
Integrated Network ◽  
Multiple Components ◽  
Therapeutic Mechanism ◽  
Synergistic Mechanism ◽  
Leading Compounds

Venenum Bufonis (VB), also called Chan Su in China, has been extensively used as a traditional Chinese medicine (TCM) for treating heart failure (HF) since ancient time. However, the active components and the potential anti-HF mechanism of VB remain unclear. In the current study, the major absorbed components and metabolites of VB after oral administration in rats were first collected from literatures. A total of 17 prototypes and 25 metabolites were gathered. Next, a feasible network-based pharmacological approach was developed and employed to explore the therapeutic mechanism of VB on HF based on the collected constituents. In total, 158 main targets were screened out and considered as effective players in ameliorating HF. Then, the VB components–main HF putative targets–main pathways network was established, clarifying the underlying biological process of VB on HF. More importantly, the main hubs were found to be highly enriched in adrenergic signalling in cardio-myocytes. After verified by molecular docking studies, four key targets (ATP1A1, GNAS, MAPK1 and PRKCA) and three potential active leading compounds (bufotalin, cinobufaginol and 19-oxo-bufalin) were identified, which may play critical roles in cardiac muscle contraction. This study demonstrated that the integrated strategy based on network pharmacology and molecular docking was helpful to uncover the synergistic mechanism of multiple constituents in TCM.

scholarly journals Exploring Molecular Mechanism of Huangqi in Treating Heart Failure Using Network Pharmacology

2020 ◽  
Vol 2020 ◽  
pp. 1-17 ◽  
Author(s):  
Yan-gu Tao ◽  
Xiu-Fang Huang ◽  
Jun-yan Wang ◽  
Meng-ru Kang ◽  
Ling-jun Wang ◽  
...  
Keyword(s):  
Heart Failure ◽  
Molecular Docking ◽  
Signaling Pathway ◽  
Molecular Mechanism ◽  
Diabetic Complications ◽  
Interaction Network ◽  
Clinical Syndrome ◽  
Venn Diagram ◽  
Network Pharmacology ◽  
Target Network

Heart failure (HF), a clinical syndrome with a high incidence due to various reasons, is the advanced stage of most cardiovascular diseases. Huangqi is an effective treatment for cardiovascular disease, which has multitarget, multipathway functions. Therefore, we used network pharmacology to explore the molecular mechanism of Huangqi in treating HF. In this study, 21 compounds of Huangqi, which involved 407 targets, were obtained and reconfirmed using TCMSP and PubChem databases. Moreover, we used Cytoscape 3.7.1 to construct compound-target network and screened the top 10 compounds. 378 targets related to HF were obtained from CTD and GeneCards databases and HF-target network was constructed by Cytoscape 3.7.1. The 46 overlapping targets of HF and Huangqi were gotten by Draw Venn Diagram. STRING database was used to set up a protein-protein interaction network, and MCODE module and the top 5 targets with the highest degree for overlapping targets were obtained. GO analysis performed by Metascape indicated that the overlapping targets were mainly enriched in blood vessel development, reactive oxygen species metabolic process, response to wounding, blood circulation, and so on. KEGG analysis analyzed by ClueGO revealed that overlapping targets were mainly enriched in AGE-RAGE signaling pathway in diabetic complications, IL-17 signaling pathway, HIF-1 signaling pathway, c-type lectin receptor signaling pathway, relaxin signaling pathway, and so on. Finally, molecular docking showed that top 10 compounds of Huangqi also had good binding activities to important targets compared with digoxin, which was carried out in CB-Dock molecular docking server. In conclusion, Huangqi has potential effect on regulating overlapping targets and GE-RAGE signaling pathway in diabetic complications, IL-17 signaling pathway, HIF-1 signaling pathway, and so on to be a latent multitarget, multipathway treatment for HF.

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