OBJECTIVE:Shao Kuiling Decoction (SKD) is used in the long-term management of Ulcerative Colitis (UC), but its molecular basis remains unclear. Because SKD is a multicomponent formula, a computational approach is useful for identifying candidate compounds, targets, and pathways for further validation. METHODS:Active compounds in SKD were screened from TCMSP using oral bioavailability and drug-likeness criteria. Putative targets were predicted and intersected with UC-related targets. Shared targets were analyzed by protein-protein interaction network construction, GO/KEGG enrichment, molecular docking, and 100 ns molecular dynamics simulations. RESULTS:A total of 145 active compounds and 94 shared SKD-UC targets were identified. AKT1, TNF, and TP53 were the main hub targets, and the PI3K-Akt and MAPK pathways were the most enriched. Molecular docking showed favorable binding of the major compounds to core targets, with kaempferol‑TNF showing the strongest binding energy of -8.9 kcal/mol and β‑sitosterol‑AKT1 showing -8.4 kcal/mol. Molecular dynamics simulations revealed that the kaempferol‑TNF and β‑sitosterol‑AKT1 complexes remained stable over 100 ns, with RMSD values plateauing at 0.20-0.25 nm and 0.15-0.20 nm, respectively, and maintained consistent hydrogen bonding. In contrast, the acacetin‑TP53 complex showed greater fluctuations, indicating weaker stability. DISCUSSION:These findings suggest that SKD may exert therapeutic effects in UC through coordinated modulation of multiple targets and pathways involved in inflammation and epithelial repair. In a broader context, this study provides a systems-level basis for understanding the potential mechanism of SKD in UC and offers focused directions for future experimental validation. CONCLUSION:SKD may exert anti-UC effects through a multi-component, multi-target mechanism involving AKT1/TNF/TP53-associated networks and PI3K-Akt/MAPK signaling.
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