Mesua ferrea Linn. (MF) is a medicinal plant whose stem bark has historically been used to treat skin disorders, gastrointestinal, and anti-inflammatory conditions. Although the MF stem bark’s contribution to inflammation was assessed, its exact mode of action remained unknown. This study aimed to investigate the pharmacological mechanisms of MF against inflammation utilizing network pharmacology, molecular docking, and molecular dynamics (MD) simulation. An integrated network pharmacology approach was used to predict the pharmacological basis and potential mechanisms by which these ingredients may treat and prevent inflammation. This approach included target identification, network construction, topological analysis, gene ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis, molecular docking, and MD simulation. Utilizing the pre- Absorption, Distribution, Metabolism, Elimination, and Toxicity tool, the drug-likeness of the phytoconstituents was evaluated. Protein-protein interaction network and protein interaction network was constructed. The results indicated that androgen receptor, Estrogen Receptor alpha, CYP19A1, retinoic acid receptor alpha, nuclear factor erythroid 2-related factor 2, thyrotropin receptor, nuclear factor kappa B subunit 1, and Albumin are crucial proteins engaged directly or indirectly in inflammatory pathways and illnesses. Finally, the targets are validated by molecular docking and MD simulation. MF may be effective for alleviating inflammatory conditions and the mechanism of action is characterized by multi-compound, multi-target, and multi-pathways. Thus, our study provides certain evidence for the development and utilization of medicinal plants.
Key words: Mesua ferrea, Network Pharmacology, Gene ontology, Molecular docking, MD simulation.
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