Essential oil-derived compounds target core fatigue-related genes: A network pharmacology and molecular Docking approach.
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 propert...
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| Format: | Article |
| Language: | English |
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Public Library of Science (PLoS)
2025-01-01
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| Series: | PLoS ONE |
| Online Access: | https://doi.org/10.1371/journal.pone.0314125 |
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| author | Gyaltsen Dakpa Yu-Ting Chiang Li-Yin Lin Nai-Wen Tsao Chung-Hsuan Wang Horacio Pérez-Sánchez Jorge Ricardo Alonso Fernández Sheng-Yang Wang |
| author_facet | Gyaltsen Dakpa Yu-Ting Chiang Li-Yin Lin Nai-Wen Tsao Chung-Hsuan Wang Horacio Pérez-Sánchez Jorge Ricardo Alonso Fernández Sheng-Yang Wang |
| author_sort | Gyaltsen Dakpa |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-3ba2b382d21b45f2a6c8f8021396c441 |
| institution | OA Journals |
| issn | 1932-6203 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Public Library of Science (PLoS) |
| record_format | Article |
| series | PLoS ONE |
| spelling | doaj-art-3ba2b382d21b45f2a6c8f8021396c4412025-08-20T02:22:26ZengPublic Library of Science (PLoS)PLoS ONE1932-62032025-01-01205e031412510.1371/journal.pone.0314125Essential oil-derived compounds target core fatigue-related genes: A network pharmacology and molecular Docking approach.Gyaltsen DakpaYu-Ting ChiangLi-Yin LinNai-Wen TsaoChung-Hsuan WangHoracio Pérez-SánchezJorge Ricardo Alonso FernándezSheng-Yang WangFatigue 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.https://doi.org/10.1371/journal.pone.0314125 |
| spellingShingle | Gyaltsen Dakpa Yu-Ting Chiang Li-Yin Lin Nai-Wen Tsao Chung-Hsuan Wang Horacio Pérez-Sánchez Jorge Ricardo Alonso Fernández Sheng-Yang Wang Essential oil-derived compounds target core fatigue-related genes: A network pharmacology and molecular Docking approach. PLoS ONE |
| title | Essential oil-derived compounds target core fatigue-related genes: A network pharmacology and molecular Docking approach. |
| title_full | Essential oil-derived compounds target core fatigue-related genes: A network pharmacology and molecular Docking approach. |
| title_fullStr | Essential oil-derived compounds target core fatigue-related genes: A network pharmacology and molecular Docking approach. |
| title_full_unstemmed | Essential oil-derived compounds target core fatigue-related genes: A network pharmacology and molecular Docking approach. |
| title_short | Essential oil-derived compounds target core fatigue-related genes: A network pharmacology and molecular Docking approach. |
| title_sort | essential oil derived compounds target core fatigue related genes a network pharmacology and molecular docking approach |
| url | https://doi.org/10.1371/journal.pone.0314125 |
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