Chemical composition, in silico and in vitro study of essential oil from Cymbopogon citratus L. against breast cancer
Abstract
Cymbopogon citratus ( Lemongrass) is an aromatic medicinal plant widely recognized for its diverse pharmacological activities. In the present study, essential oil was extracted from C. citratus by hydrodistillation using the Clevenger apparatus, and the chemical constituents were identified by GC-MS analysis. A total of thirty-three phytoconstituents were identified, with geraniol (47.54%) and geranyl acetate (31.59%) being the most predominant components, followed by piperitone, β-ocimene, and linalool. The antiproliferative activity of the essential oil was evaluated against the MCF-7 and T47D breast cancer cell lines. The essential oil exhibited potent cytotoxicity, with IC 50 values of 1.003 μg/mL and 2.273 μg/mL against MCF-7 and T47D cells, respectively, indicating greater sensitivity toward MCF-7 cells. Further, to investigate the molecular basis of anticancer activity, in silico studies, including molecular docking using MM/GBSA binding free energy and ADME profiling, were performed against ER (PDB ID: 4XI3 ). Among the identified phytoconstituents, germacrene-D, dihydro-β-agarofuran, and hedycaryol show the strongest binding affinities with docking scores of -8.4230 kcal/mol, -8.3229 kcal/mol, and -8.2229 kcal/mol. These compounds established favorable hydrophobic and hydrogen-bond interactions within the receptor-binding pocket, effectively targeting the protein's active site, and displayed acceptable drug-likeness and pharmacokinetic properties. Collectively, the…
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