Network pharmacology and molecular docking reveal multi-target mechanisms of Butea monosperma stem bark extract in...

Ulcerative colitis (UC) is a chronic inflammatory disorder primarily affecting the colonic mucosa and submucosa. Butea monosperma stem bark is traditionally used in Ayurveda for diarrhea, inflammatory diseases, and Grahani Roga, which shares similarities with UC. However, the molecular mechanisms of B. monosperma in UC are unexplored. This study aimed to predict the molecular mechanisms of B. monosperma in UC by integrating network pharmacology, molecular docking, and dynamics-the first systematic effort to decode its phytochemical-target-pathway interactions, bridging traditional knowledge with computational pharmacology. A standardized B. monosperma stem bark was prepared. LC-MS analysis was used to identify phytochemicals in the stem bark, and their potential targets, along with disease targets, were obtained from relevant databases. Protein-protein interaction, Gene Ontology, and KEGG pathway enrichment analysis were performed to identify key biological processes and signaling pathways modulated by stem bark in UC. Molecular docking and dynamics studies predicted interactions between phytoconstituents and key target proteins. The results suggest that stem bark of B. monosperma modulates pathways involved in cell migration, oxidative stress, and epithelial cell apoptosis, particularly via cancer-related pathways, IL-17 signaling, and Th17 cell differentiation, all of which are implicated in UC pathogenesis. Key target proteins, including MAPK1, AKT1, NF-κB, RELA, and MMP9, were predicted to interact with active compounds. These findings suggest a potential molecular basis for the therapeutic effects of B. monosperma stem bark in UC, warranting further experimental validation.