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The current biologically guided study aimed the  in vitro  investigation of cytotoxic activity, identification of the phytochemical content of  Moluccella laevis L.  aerial parts and supporting this activity by a molecular docking study. Aqueous fraction demonstrated the most potent cytotoxic effect against CACO-2 with IC 50  = 0.067 ± 0.01 μg/mL. Furthermore, EtOAc fraction showed a remarkable cytotoxic activity against MCF-7 cell line with IC 50  = 0.35 ± 0.02 μg/mL. Consequently, total ethanolic extract (TEE) and its fractions were subjected to LC-HR-ESI-MS metabolic profiling to discover the constituents that possibly underlie their cytotoxicity. Twenty compounds were tentatively identified from metabolic analysis. Furthermore, eight compounds were isolated.  In silico  docking study revealed that stachydrine is more likely to account for the antiproliferative activity of both EtOAc and aqueous fractions, probably  via  its moderate inhibition of receptor tyrosine kinases.

natural product research

Antiproliferative potential of  moluccella laevis L.  aerial parts family lamiaceae (labiatae), supported by phytochemical investigation and molecular docking study