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

Androgenetic alopecia (AGA) is associated with follicular miniaturization, oxidative stress, and microinflammation. Hydroxytyrosol (HT) has antioxidant and anti-inflammatory activities, but its mechanisms in AGA remain unclear. Differentially expressed genes (DEGs) from GSE212301 were intersected with predicted HT targets to identify candidate targets. Enrichment analysis, PPI-based hub gene screening, molecular docking, and molecular dynamics (MD) simulations were performed. A total of 506 DEGs and 24 HT-related AGA candidate targets were identified. These targets were enriched in inflammation- and oxidative stress-related pathways, including MAPK, NF-κB, TNF, and HIF-1 signaling. <i>HMOX1</i>, <i>PTGS2</i>, <i>FOS</i>, and <i>JUN</i> were identified as hub genes. Docking showed favorable binding between HT and these targets, particularly PTGS2. The 50 ns MD simulation supported the relative stability of the HT-PTGS2 complex. HT may modulate AGA-related inflammatory and oxidative stress networks, particularly through HMOX1 and PTGS2, providing a basis for further experimental validation.