Integrated metabolomic, cytotoxic, and computational investigation of Caralluma tuberculata extract in breast cancer cells

Caralluma tuberculata, belonging to the family Apocynaceae, is widely used in folk medicine for the management of diseases such as diabetes and cancer, owing to its rich secondary metabolite profile. This study aimed to explore the metabolites of C. tuberculata and evaluate their anti-breast cancer activity using high-performance liquid chromatography (HPLC), Liquid Chromatography-Electrospray Ionization Tandem Mass Spectrometry (LC-ESI-MS/MS), and the MTT assay. HPLC and LC-ESI-MS/MS analyses revealed major bioactive peaks at 17-22 and 45-80 min, indicating a high diversity of phytoconstituents. Metabolomic analysis identified 60 phytochemicals, highlighting the plant as a rich source of compounds with potential pharmacological relevance. Moreover, the extract exhibited selective cytotoxicity against MDA-MB-231 breast cancer cells (44% reduction in viability) while exerting comparatively lower effects on non-tumorigenic MCF-12F breast cells (22%), suggesting its potential as a source of bioactive compounds. To explore potential molecular targets associated with these effects, the identified metabolites were evaluated for their interactions with carnitine palmitoyltransferase 1A (CPT1A) using molecular docking. Among them, diosmetin and luteolin showed the strongest binding affinities and favorable safety profiles. Molecular dynamics simulations of these selected compounds further supported the stability of their interactions with CPT1A. These findings highlight diosmetin and luteolin as promising candidates for further investigation as potential modulators of CPT1A in breast cancer.