Computational Exploration of Skin-Protective Potential of Oxalis corniculata Phytoconstituents Using Network Pharmacology and Docking Approaches

Atopic dermatitis is a complex chronic inflammatory skin disorder characterized by immune dysregulation, epidermal barrier dysfunction and oxidative stress. This study investigates the therapeutic potential of Oxalis corniculata through an integrated computational, hypothesis-generating framework approach involving network pharmacology, molecular docking and molecular dynamics simulations. 17 phytoconstituents were identified from O. corniculata, targeting 776 predicted proteins via SwissTargetPrediction. Intersection analysis with 2023 atopic dermatitis-related genes from GeneCards yielded 302 common targets. Protein-protein interaction (PPI) analysis highlighted key nodes such as AKT1, TNF, SRC, IL1B, ALB and EGFR. Gene Ontology analysis revealed modulation of inflammatory response, apoptosis regulation and immune signaling. KEGG pathway analysis identified involvement in inflammation-relevant pathways, including IL-17, TNF and NF-ebb signaling. Molecular docking showed strong binding affinities of Diosgenin, Lecanoric acid and Beta-Tocopherol with binding energies from –4 kcal/mol to –12.5 kcal/mol. Subsequent 300 ns molecular dynamics simulations confirmed stable ligand-target interactions. This study provides a robust computational, hypothesis-generating insight into the inflammation-relevant molecular mechanisms associated with O. corniculata phytochemicals from leaves in the context of atopic dermatitis, laying the groundwork for future in vitro, in vivo and formulation-based investigations into plant-derived therapeutic strategies for managing skin inflammation.