Exploring the Potential Role of Hydroxytyrosol in Androgenetic Alopecia: An Integrated Bioinformatics and Molecular Simulation Study

Figures

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  Figure 1. (a) Heatmap of differentially expressed genes from GSE212301. Samples C1–C4 and h872_1–h967_1 belong to the control group, whereas samples S1–S4 and h872_4–h967_4 belong to the case group. (b) Volcano plot of differentially expressed genes from GSE212301.

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  Figure 2. (a) KEGG analysis of DEGs. (b) The GO analysis of DEGs (biological processes). (c) GO cellular component analysis. (d) GO molecular function analysis. Red bold labels indicate the key significantly enriched pathways/functions highlighted in this study.

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  Figure 3. (a) Venn diagram showing the intersection between AGA-related DEGs and predicted HT target genes. (b) KEGG analysis of DEPTGs. (c) The GO analysis of DEPTGs (biological processes). (d) The GO analysis of DEPTGs (molecular functions). Red bold labels indicate the key significantly enriched pathways/functions highlighted in this study.

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  Figure 4. PPI analysis was conducted on the 24 DEPTGs using the STRING database and visualized in Cytoscape (v3.10.4). A confidence score threshold of ≥0.4 was applied, and isolated nodes were removed from the network. The genes highlighted in red represent the top five hub genes. Different edge colors indicate various evidence sources supporting the interactions, including text mining (light green), experimentally determined (pink), from curated databases (light blue), co-expression (black), gene neighborhood (green), gene fusion (red), and gene co-occurrence (dark blue).

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  Figure 5. (a) Visualization of molecular docking sites between HMOX1 and HT. (b) Visualization of molecular docking sites between FOS and HT. (c) The visualization of molecular docking sites between PTGS2 and HT. (d) The visualization of molecular docking sites between JUN and HT. Green dashed lines indicate hydrogen bonds. Pink dashed lines indicate Pi-Pi T-shaped interactions, while purple dashed lines indicate Pi-Sigma interactions.

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  Figure 6. Molecular dynamics simulation analysis of the HT–PTGS2 complex. (a) RMSD. (b) RMSF. (c) Rg. (d) SASA. (e) Hydrogen bond count. (f) Total energy.

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  Figure 7. Workflow of the integrated bioinformatics and molecular simulation analysis. AGA-related DEGs were identified from GSE212301, and predicted HT target genes were obtained from 11 public databases. Intersecting candidate targets were subjected to GO/KEGG enrichment, PPI analysis, molecular docking, and MD simulation.