Metabolic Profiling, in vitro Cytotoxicity and in silico Investigation of Lycium shawii Roem. Extract

Background: Breast cancer is a prevalent global health concern. Traditional medicine often incorporates the use of medicinal plants to address various diseases. Methods: The cytotoxicity, oxidative stress and cell migration effects of saponin and phenol extracts were evaluated through MTT assay, ROS analysis and wound-healing assay. Following the identification of the active extract, it underwent GC-MS analysis and in silico investigations. Result: Our results revealed significant inhibition of cell proliferation in MDA-MB-231 (IC50:407.3 μg/mL) and HUVECs (IC50:500 μg/mL), which was achieved only with the ethyl acetate extract (Fraction 2). Fraction 2 extract induced notable morphological changes and significantly inhibited time-dependent migration in MDA-MB-231 cells. Additionally, it elevated cellular ROS levels compared to the control cells. In molecular docking analysis, out of the 51 chosen secondary metabolites from L. shawii, stigmast-5-en-3-ol, (3α,24S) (-10.0 kcal/mol) and lup-20(29)-ene-3,28-diol (-9.5 kcal/mol) were found to be the best docked to their respective targets-6CHZ and 4MAN, respectively. Therefore, this plant holds promise as a potential therapeutic agent for breast cancer treatment.