GC-MS profiling and in silico multi-target docking of carvone, p-cymene, and linalool from Cuminum cyminum seeds extract against breast cancer proteins

Context: Breast cancer remains the most prevalent malignancy among women and presents therapeutic challenges due to adverse effects associated with conventional treatments. Cuminum cyminum seeds extract (CCSE), recognized for its antioxidant and antibacterial properties, has been investigated as a potential source of alternative therapeutic agents. Aims: To profile the phytochemical constituents of CCSE using GC-MS and to evaluate the predicted interactions of selected compounds with breast cancer–related proteins through in silico molecular docking analyses. Methods: The ethanolic extract of CCSE was analyzed by GC-MS, yielding the identification of 269 phytoconstituents. From these, three bioactive compounds—carvone, p-cymene, and linalool—were selected for further evaluation. Their potential anticancer activities were predicted using the PASS and CLC-Pred platforms, while drug-likeness properties were assessed through SwissADME. In silico toxicity profiles were also predicted using the ProTox-3.0 webserver. Pathway interactions were analyzed using the STITCH database. Molecular docking studies were then performed with AutoDock Vina in PyRx against Erα, MDM2, HER2, and caspase-3, with doxorubicin used as a reference drug. Results: The selected compounds were predicted to have potential anticancer activity against breast cancer through multiple mechanisms, including regulation of apoptosis. Carvone and p-cymene showed favorable predicted binding affinities for MDM2 and HER2 compared with doxorubicin, suggesting possible tumor-suppressive effects. Linalool was predicted to interact with MDM2, caspase-3, ERα, and HER2, with some affinities comparable to those of doxorubicin, indicating a potential role in modulating apoptosis pathways and receptor-mediated signaling. These findings provide preliminary in silico evidence of the breast cancer–related anticancer potential of CCSE bioactive compounds relative to doxorubicin, and further experimental validation is required. Conclusions: These findings suggest that CCSE-derived compounds may possess potential anticancer activity against breast cancer; however, further in vitro and in vivo validation is necessary.