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Network Pharmacology-Based Exploration of Synergistic Mechanism of Guanxin II Formula (冠心II号方) for Coronary Heart Disease

Chinese Journal of Integrative Medicine volume 27, pages 106–114 (2021)Cite this article

Abstract

Objective

To study the pharmacological mechanism of Guanxin II formula (冠心II号方) for treatment of coronary heart disease (CHD).

Methods

A network pharmacology-based method was utilized. First candidate compounds, targets of GX II were collected using PharmMapper, BATMAN-TCM, DrugBank and SwissTargetPrediction, and targets on CHD were mined from GeneCards, DisGenet, DrugBank and GEO. Afterwards, the big hub compounds and targets were chosen in the candidate compounds-direct therapeutic targets on the CHD (C-T) network and the direct therapeutic targets on the CHD (T-D) network. Furthermore, the Gene Ontology and Kyoto Encyclopedia of Genes and Genomes analysis were performed to identify the enriched terms. Finally, a molecular docking simulation strategy was adopted to verify the binding capacity between the big hub compounds and big hub targets on CHD.

Results

First, 114 candidate compounds were selected with the following criteria: OB⩾30%, DL⩾0.18, and HL ⩾4 h. Then, 1,035 targets of GX II were gathered, while 928 targets on CHD were collected. Afterwards, 196 common targets of compound targets and therapeutic targets on CHD were defined as direct therapeutic targets acting on CHD. In addition, the contribution index (CI) in the C-T network was calculated, and 4 centrality properties, including degree, betweenness, closeness and coreness, in the T-D network, 4 big hub compounds, and 6 big hub targets were eventually chosen. Furthermore, the GO and KEGG analysis indicated that GX II acted on CHD by regulating the reactive oxygen species metabolism, steroid metabolism, lipid metabolism, inflammatory response, proliferation, differentiation and apoptosis. The docking results manifested excellent binding capacity between the 4 big hub compounds and 6 big hub targets on CHD.

Conclusion

This network pharmacology-based exploration revealed that GX II might prevent and inhibit the primary pathological processes of CHD.

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Author information

Affiliations

  1. Emergency Department, Xiyuan Hospital of China Academy of Chinese Medical Sciences, Beijing, 100091, China

    Song Sheng, Zhi-xu Yang & Ye Huang

  2. Institute of Geriatrics, Xiyuan Hospital of China Academy of Chinese Medical Sciences, Beijing, 100091, China

    Feng-qin Xu

Authors
  1. Song Sheng
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  2. Zhi-xu Yang
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  3. Feng-qin Xu
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  4. Ye Huang
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Contributions

Yang ZX and Xu FQ designed the study. Huang Y carried out the molecular docking simulation. Sheng S completed the rest of the study. All authors read and approved the final manuscript.

Corresponding author

Correspondence to Ye Huang.

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Conflict of Interest

The authors declare that they have no conflicts of interest.

Supported by the National Natural Science Foundation of China (No. 81573803)

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Sheng, S., Yang, Zx., Xu, Fq. et al. Network Pharmacology-Based Exploration of Synergistic Mechanism of Guanxin II Formula (冠心II号方) for Coronary Heart Disease. Chin. J. Integr. Med. 27, 106–114 (2021). https://doi.org/10.1007/s11655-020-3199-z

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  • DOI: https://doi.org/10.1007/s11655-020-3199-z

Keywords

  • network pharmacology
  • Guanxin II formula
  • Chinese medicine
  • coronary heart disease
  • molecular docking