Abstract
Premna barbata Wall. ex Schauer (P. barbata) is a deciduous shrub with immense folkloric uses. Based on the previous anticancer screening, we identified that the extract showed potent activity against the human cancer cell line. The present investigation was conducted using the ethyl acetate extract of the stem bark of P. barbata to unravel its cytotoxicity, induction of apoptosis, and cell cycle analysis progression in colon cancer cell lines. The plant material was extracted with petroleum ether followed by ethyl acetate. Here we performed apoptosis assay and cell cycle analysis against human cancer (COLO-205) cell line, followed by quantitative analysis of the extract by High-performance liquid chromatography (HPLC), High-performance thin layer chromatography (HPTLC) fingerprinting to identify the presence of possible active constituents, and then perform molecular docking interaction study of the constituent against receptors related to colon cancer. 20 ns MD simulation was performed against the top 3 docked receptors using GROMACS software. HPLC of the extract showed the presence of rutin as an active compound. The HPTLC analysis revealed the presence of 5.30% w/w rutin. Rutin had remarkable inhibitory activities against human cancer cell lines. Molecular docking studies of rutin against colon cancer receptors showed that rutin has a maximum docking score of (- 10.2 kcal/mol) against nitric oxide synthase. Molecular dynamic analysis of rutin in complexes with colon cancer receptors suggested a stable binding behavior and interaction. Overall, our results reveal that the P. barbata stem bark extract is a potential candidate for the development of future cancer chemotherapeutics.