Chemical composition, <i>in vitro</i> and <i>in silico</i> evaluation of essential oil from <i>Syzygium cumini</i> L. for breast cancer

Breast cancer (BC) is a commonly diagnosed and life-threatening malignancy worldwide. Present study explores the anticancer activity of essential oil (EO) hydrodistilled from the leaves of <i>Syzygium cumini</i> L. Chemical constituents extracted from oil were analysed by Gas-Chromatography Mass Spectrometry (GC-MS). A total of 36 distinct constituents were identified out of 46 present where ocimene (55.48%), β-pinene (8.15%) and α-pinene (7.70%) were observed as the major one. The EO also exhibited antiproliferative activity against two breast cancer cell lines, MDA-MB-231 and MCF-7, yielding an IC₅₀ value of 12.07 µg/mL and 10.30 µg/mL, respectively. Phytoconstituents have shown good binding interaction along with docking scores against ERα (PDB ID-4XI3) which indicates the effectiveness of oil for BC. Pharmacokinetic properties of constituents were also found within the acceptable range.