ArticlePloS one2025
Essential oil-derived compounds target core fatigue-related genes: A network pharmacology and molecular Docking approach.
Article in PloS one, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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8 authors.
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Abstract
Fatigue is a widespread condition associated with various health issues, yet identifying specific bioactive compounds for its management remains challenging. This study integrates network pharmacology and molecular docking to uncover essential oil-derived compounds with potential antifatigue properties by targeting key genes and molecular pathways. A comprehensive analysis of 872 essential oil compounds was conducted using PubChem, with target prediction via SwissTargetPrediction. The protein-protein interaction (PPI) network and KEGG pathway analysis identified core fatigue-related targets, including ALB, BCL2, EGFR, IL-6, and STAT3, in metabolic dysregulation and inflammatory responses linked to fatigue. Molecular docking exhibits strong binding affinity between key compounds such as Calamenene, T-cadinol, and Bornyl acetate and core targets, suggesting their potential antifatigue effects. However, ADMET analysis confirmed T-cadinol's drug-likeness, suggesting good bioavailability and minimal toxicity risks. Thus, molecular docking revealed high binding affinity, which was further validated through a 100 ns MD simulation and demonstrated stable interactions with low root mean square deviation (RMSD). Additionally, hydrogen bond analysis confirmed that T-cadinol maintained consistent interactions with key residues such as Thr-790 in EGFR, Arg-222 in ALB, and Arg-104 in IL-6, indicating strong binding stability. While this study provides valuable computational insights, further in vitro and in vivo validation is necessary to confirm these findings and explore potential therapeutic applications.
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