Cytotoxic and Molecular Docking Potential of β-Sitosterol Isolated from Lantana camara Leaves against Breast (T47D) and Cervical Cancer (HeLa) Cell Lines

Abstract

Lantana camara is a plant used in traditional medicine to treat various diseases. The cytotoxic potential of Lantana camara leaves has  been reported for extracts and isolated pure compounds. So this study aims to test the cytotoxic potential of β-sitosterol isolated from  the leaves of Lantana camara using in silico (Molecular docking) as well as in-vitro MTT (3-(4,5-dimethylthiazol-2- yl)-2,5- diphenyltetrazolium bromide) assay against T47D and HeLa cancer cells. In this study, the isolation of β-sitosterol from the ethyl acetate  extract of Lantana camara leaves was carried out by gravity column chromatography and purification by recrystallisation. The isolated compound was obtained as a white amorphous solid with a melting point of 136-137 °C. The structure of the isolated compound was  determined by extensive IR, 1H-NMR, and 13C-NMR spectra data analysis and with comparison to literature data. The molecular docking  results for βsitosterol showed good docking score values of -8.11 kcal/mol against Bcl- 2 and -7.276 kcal/mol against HPV16 E7, as well as  a Root Mean Score Deviation (RMSD) value ≤ 2 compared to the standard anticancer drug doxorubicin, -9.230 kcal/mol against Bcl-2 and  -8.288 kcal/mol (HPV16 E7), respectively. The results of the potential cytotoxic test of β-sitosterol using the MTT method showed its high  cytotoxic properties against T47D (breast cancer cell line) and HeLa (cervical cancer cell line) with IC50 values of 9.98 µg/mL and 10.31 µg/ mL, respectively.