Network Pharmacology‐Assisted Evaluation of Allium cepa Bulb Phytochemicals in Alopecia: Validation by Molecular Docking and Molecular Dynamics

ABSTRACT

Allium cepa ( AC ) bulb has exhibited therapeutic potential in alopecia; however, establishment of its underlying molecular mechanisms remains unclear. The present study employed an integrated in silico approach involving network pharmacology, molecular docking, and molecular dynamics (MD) simulation to elucidate the mechanistic role of AC bulb phytochemicals in alopecia. A total of 265 overlapping targets associated with AC bulb phytoconstituents and alopecia were identified and used to construct a phytochemical–target network and protein–protein interaction (PPI) network. Gene enrichment analysis revealed that key pathways involved include AGE–RAGE signaling, EGFR tyrosine kinase inhibitor resistance, fluid shear stress and atherosclerosis, lipid metabolism‐related pathways, proteoglycans in cancer, and ROS‐mediated chemical carcinogenesis. Five key phytochemicals, that is, quercetin, myricetin, kaempferol, caffeic acid, and rutin were selected for molecular docking studies against main protein targets. Rutin and quercetin exhibited the strongest binding affinities, particularly with AKT1, EGFR, and SRC. Further validation through MD simulation of the rutin–AKT1 complex demonstrated stable binding, with acceptable RMSD fluctuations and persistent interactions throughout the 100 ns trajectory. These findings suggest that AC bulb phytochemicals exert multi‐target therapeutic effects in alopecia via modulation of key signaling pathways, warranting further experimental validation.