Palmarosa Essential Oil Study: Composition, Cytotoxicity and Molecular Docking on T-47D

Palmarosa essential oil (PEO) was extracted from the leaves, stems, and herbs of Cymbopogon martinii using steam distillation. GC-MS analysis was used for identifying and quantifying the PEO components, cytotoxicity activity on the T-47D cell line was tested by MTT assay, and apoptosis induction was monitored by double staining (ethidium bromide-orange acridine). Docking simulations of PEO compounds were tested using the PyRx 0.8 program against estrogen receptor alpha (PDB ID: 1XP1) and progesterone receptor (PDB ID: 4OAR) proteins. PEO from each part of C. martinii showed different compositions, nevertheless, geraniol and geranyl acetate were recognized as major components. Furthermore, cytotoxicity activity (IC₅₀) results showed that the leaves PEO has the strongest activity than stems and herbs. This PEO was able to induce apoptosis of the T-47D cell line marked by orange fluorescence in cell morphology. Our molecular docking study demonstrated that 4,11-Selinadiene and β-Caryophyllene have a higher binding affinity than other PEO compounds. In addition, 4,11-Selinadiene was only found in leaves and β-Caryophyllene was higher in leaves than stems and herbs PEO. It could be concluded that these two compounds were responsible as inhibitors against the T-47D breast cancer cell line.