Study on the Chemical Composition and Anti-Tumor Mechanisms of Fruit By-Products: Based on LC-MS, Network Pharmacology Analysis, and Protein Target Validation.

(Lour.) Skeels, commonly known as Wampee, are valued for their edible and medicinal qualities, yet their pericarp and seeds are often discarded, resulting in wasted resources. This study investigates the anti-tumor potential of these by-products, focusing on their chemical composition and underlying mechanisms of action. A combination of metabolomics, network pharmacology, molecular docking, and experimental validation was employed in our study. Cytotoxicity screening demonstrated that the pericarp extract exhibited notable anti-tumor effects against MDA-MB-231 breast cancer cells, while the seed extract showed no similar activity. Chemical profiling identified 122 compounds in the pericarp and seeds, with only 26.23% overlap, suggesting that distinct compounds may drive the pericarp's anti-tumor activity. Network pharmacology and molecular docking analyses identified PTGER3, DRD2, and ADORA2A as key targets, with several alkaloids, flavonoids, coumarins, and sesquiterpenes exhibiting strong binding affinities to these proteins. Western blot analysis further validated that the pericarp extract upregulated DRD2 and downregulated ADORA2A, indicating a possible mechanism for its anticancer effects. These findings suggest that Wampee pericarp holds promise as a source of active compounds with therapeutic potential for breast cancer, with implications for its use in the food and pharmaceutical industries.