Cytotoxicity and molecular docking analysis of new sesquiterpenoids from the leaves of Datura stramonium L.

Four new sesquiterpenoids, dstramoniums A-D ( 1-4 ), and one new natural product ( 5 ), together with three known compounds ( 6–8 ), were isolated from the leaves of Datura stramonium L. The structures of new compounds were elucidated by extensive spectroscopic analysis and comparison with the literature. Among them, the absolute configuration of 5 was determined by X-ray diffraction analysis. The cytotoxicity of isolates against LN229 cells was assessed and compounds 2 , and 4 displayed strong cytotoxic activity with IC 50 values lower than 10 μM. Later on, the computational screening of isolates targeting Polo-like kinase-1(PLK-1) was performed by molecular docking in order to validate the isolates in vitro results.