Computational biology and chemistry · 2025
Phytochemicals from Achillea millefolium target NAFLD and NASH: A network pharmacology integrated bioinformatics and molecular docking investigation.
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Vithalkar Megh Pravin, Anvitha B, Naik Vishwani, K S Sandra, Vishnusai Beere, Nayak Yogendra
Аннотация
BACKGROUND: Non-alcoholic fatty liver disease (NAFLD) and its progressive stage, non-alcoholic steatohepatitis (NASH), are among the leading causes of chronic liver disease with limited treatment options. Dysregulation of PI3K/AKT, EGFR, and TNF-α signaling pathways plays a central role in their progression. Traditional medicinal plants, such as Achillea millefolium, are abundant in phytochemicals with potential therapeutic effects.
OBJECTIVES: This study aimed to identify and evaluate bioactive compounds from A. millefolium with potential activity against NAFLD/NASH using network pharmacology, bioinformatics, molecular docking, and ADME profiling, while exploring their multi-target synergy through network pharmacology.
METHODS: Phytochemicals were collected from literature and curated databases. Potential targets were predicted via SwissTarget, PharmMapper, and SuperPred, while NAFLD/NASH-related genes were obtained from GeneCards. Common targets were identified through Venn analysis and integrated into protein-protein interaction and pathway networks in Cytoscape. Functional enrichment was conducted using DAVID. Key hub-targets (AKT1, PIK3CA, EGFR, TNF-α) were validated by molecular docking and MM-GBSA binding energy calculations. Pharmacokinetic profiles were assessed using ADMETLab 3.0, and recent nano-formulation studies were reviewed to support translational potential. Transcriptomic data further validated hub-target involvement.
RESULTS: Network analysis highlighted multiple hub-targets and pathways. Luteolin glycosides, rutin, and apigenin showed strong binding with PI3K/AKT1 and EGFR, while vicenin-2 demonstrated affinity for TNF-α. However, glycosylated flavonoids displayed low predicted absorption and high polarity, suggesting poor bioavailability. Nanoformulations such as polymeric nanoparticles and lipid nanocapsules may improve delivery.
CONCLUSION: This integrative study underscores the therapeutic promise of A. millefolium, particularly luteolin glycosides, apigenin, rutin, and vicenin-2, in modulating PI3K/AKT-driven NAFLD/NASH pathology.
OBJECTIVES: This study aimed to identify and evaluate bioactive compounds from A. millefolium with potential activity against NAFLD/NASH using network pharmacology, bioinformatics, molecular docking, and ADME profiling, while exploring their multi-target synergy through network pharmacology.
METHODS: Phytochemicals were collected from literature and curated databases. Potential targets were predicted via SwissTarget, PharmMapper, and SuperPred, while NAFLD/NASH-related genes were obtained from GeneCards. Common targets were identified through Venn analysis and integrated into protein-protein interaction and pathway networks in Cytoscape. Functional enrichment was conducted using DAVID. Key hub-targets (AKT1, PIK3CA, EGFR, TNF-α) were validated by molecular docking and MM-GBSA binding energy calculations. Pharmacokinetic profiles were assessed using ADMETLab 3.0, and recent nano-formulation studies were reviewed to support translational potential. Transcriptomic data further validated hub-target involvement.
RESULTS: Network analysis highlighted multiple hub-targets and pathways. Luteolin glycosides, rutin, and apigenin showed strong binding with PI3K/AKT1 and EGFR, while vicenin-2 demonstrated affinity for TNF-α. However, glycosylated flavonoids displayed low predicted absorption and high polarity, suggesting poor bioavailability. Nanoformulations such as polymeric nanoparticles and lipid nanocapsules may improve delivery.
CONCLUSION: This integrative study underscores the therapeutic promise of A. millefolium, particularly luteolin glycosides, apigenin, rutin, and vicenin-2, in modulating PI3K/AKT-driven NAFLD/NASH pathology.