What question did this study set out to answer?

To explore the potential skin-protective effects of Oxalis corniculata using computational methods.

February 2, 2026Journal of Computational Biophysics and Chemistry0 citations

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

Key Points

To explore the potential skin-protective effects of Oxalis corniculata using computational methods.
Conducted network pharmacology and molecular docking analyses
Identified 17 phytoconstituents targeting 776 proteins
Performed intersection analysis with atopic dermatitis-related genes
Conducted protein-protein interaction and KEGG pathway analyses
Executed 300 ns molecular dynamics simulations
Identified 302 common targets for Oxalis corniculata and atopic dermatitis genes
Highlighted key proteins like AKT1, TNF, and EGFR in PPI analysis
Showed strong docking binding affinities for compounds like Diosgenin with energies from -4 to -12.5 kcal/mol
Confirmed stable ligand-target interactions through molecular dynamics simulations

Abstract

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 approach involving network pharmacology, molecular docking, and molecular dynamics simulations. Seventeen phytoconstituents were identified from Oxalis 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 critical pathways, including IL-17, TNF, and NF-κB signaling. Molecular docking showed strong binding affinities of Diosgenin, Lecaronic acid, and Beta-Tocopherol with binding energies from -4 to -12.5 kcal/mol. Subsequent 300 ns molecular dynamics simulations confirmed stable ligand-target interactions. This study provides a robust computational insight into the anti-atopic dermatitis mechanisms of Oxalis corniculata, laying the groundwork for future in vitro, in vivo, and formulation-based investigations into plant-derived therapeutic strategies for managing skin inflammation.

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