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Chemical Characterization, Network Pharmacology, Molecular Docking, and Comparative Anti-Colitic Activity of Polar
Wenlin Chen1, Yujing Huang1,2, Xin Yu1
1School of Biomedical and Pharmaceutical Sciences, Guangdong University of Technology, Guangzhou, P. R. China.
Abstract:
The bioactive material basis of Raphanus sativus L. seeds (Raphani Semen) against ulcerative colitis (UC) remains unclear. This study compared the chemical profiles and anti-colitic efficacy of its nonpolar volatile oil (RSO) and polar ethanol extract (RSEE). Chemical profiling using GC-MS and UPLC-MS/MS revealed RSO was dominated by phytosterols, whereas RSEE was enriched in phenolic alkaloids, particularly sinapine. In a dextran sulfate sodium (DSS)-induced murine colitis model, RSEE demonstrated superior efficacy in reducing disease activity and restoring mucosal barriers compared to RSO. Biochemically, RSEE significantly suppressed myeloperoxidase (MPO) and pro-inflammatory cytokines while enhancing antioxidant defense. Molecular docking confirmed sinapine as a pivotal compound with high binding affinity for MPO and Keap1. Consequently, the polar fraction is identified as the primary active component, with sinapine serving as the key material basis for treating colitis via oxidative stress modulation.