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. 2023 Nov 14;24(22):16306.
doi: 10.3390/ijms242216306.

A Network Pharmacology Prediction and Molecular Docking-Based Strategy to Explore the Potential Pharmacological Mechanism of Astragalus membranaceus for Glioma

Yu Feng  1   2 , Peng Zhu  2 , Dong Wu  2 , Wenbin Deng  1
Affiliations

A Network Pharmacology Prediction and Molecular Docking-Based Strategy to Explore the Potential Pharmacological Mechanism of Astragalus membranaceus for Glioma

Yu Feng et al. Int J Mol Sci. .

Abstract

Glioma treatment in traditional Chinese medicine has a lengthy history. Astragalus membranaceus, a traditional Chinese herb that is frequently utilized in therapeutic practice, is a component of many Traditional Chinese Medicine formulas that have been documented to have anti-glioma properties. Uncertainty persists regarding the molecular mechanism behind the therapeutic effects. Based on results from network pharmacology and molecular docking, we thoroughly identified the molecular pathways of Astragalus membranaceus' anti-glioma activities in this study. According to the findings of the enrichment analysis, 14 active compounds and 343 targets were eliminated from the screening process. These targets were mainly found in the pathways in cancer, neuroactive ligand-receptor interaction, protein phosphorylation, inflammatory response, positive regulation of phosphorylation, and inflammatory mediator regulation of Transient Receptor Potential (TRP) channels. The results of molecular docking showed that the active substances isoflavanone and 1,7-Dihydroxy-3,9-dimethoxy pterocarpene have strong binding affinities for the respective targets ESR2 and PTGS2. In accordance with the findings of our investigation, Astragalus membranaceus active compounds exhibit a multicomponent and multitarget synergistic therapeutic impact on glioma by actively targeting several targets in various pathways. Additionally, we propose that 1,7-Dihydroxy-3,9-dimethoxy pterocarpene and isoflavanone may be the main active ingredients in the therapy of glioma.

Keywords: Astragalus membranaceus; glioma; molecular docking; network pharmacology.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
Overall workflow of the study.
Figure 2
Figure 2
PPI analysis of the intersection targets. (A) Venn diagram of the common targets of potential targets of Astragalus membranaceus and glioma-related targets. (B) PPI network of the 343 intersection targets. (C) Topological analysis of the PPI network.
Figure 3
Figure 3
Top 10 core targets identified by (A) MCC, (B) MNC, (C) Degree, and (D) Closeness. (E) Venn diagram of the common core targets of MCC, MNC, Degree, and Closeness.
Figure 4
Figure 4
MCODE cluster analysis. (A) All MCODE clusters based on 292 intersecting targets. (B) Targets cluster for MCODE1. (C) Targets cluster for MCODE2. (D) Targets cluster for MCODE3. (E) Targets cluster for MCODE4. (F) Targets cluster for MCODE5. (G) Targets cluster for MCODE6. (H) Targets cluster for MCODE7. (I) Targets cluster for MCODE8.
Figure 5
Figure 5
Network construction and analysis. (A) Compound–target–pathway network. (B) Network of MLO000438 and related targets. (C) Compound-core targets network.
Figure 6
Figure 6
GO function and KEGG pathways enrichment analysis of 343 intersecting targets. (A) GO function analysis. (B) KEGG pathways enrichment analysis. (C) KEGG pathways classification.
Figure 7
Figure 7
Compound–target–pathway network of CMODE5.
Figure 8
Figure 8
Heatmap of the binding energy (kcal/mol) of key targets and active compounds.
Figure 9
Figure 9
Molecular docking 2D diagram and 3D diagram of key targets and active compounds: (A) 1qkm-MOL000398 complex. (B) 4gv1-MOL000442 complex. (C) 5f19-MOL000442 complex. (D) 5gji-MOL000033 complex. (E) 6yoj-MOL000442 complex. (F) 7baa-MOL000296 complex. (G) 7ng7-MOL000378 complex. (H) 8exl-MOL000033 complex.
Figure 9
Figure 9
Molecular docking 2D diagram and 3D diagram of key targets and active compounds: (A) 1qkm-MOL000398 complex. (B) 4gv1-MOL000442 complex. (C) 5f19-MOL000442 complex. (D) 5gji-MOL000033 complex. (E) 6yoj-MOL000442 complex. (F) 7baa-MOL000296 complex. (G) 7ng7-MOL000378 complex. (H) 8exl-MOL000033 complex.
Figure 10
Figure 10
Molecular docking 2D diagram and 3D diagram of MOL000438 and its related targets: (A) 4euu-MOL000438 complex. (B) 2q8g-MOL000438 complex. (C) 5wnf-MOL000438 complex.
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