Phytochemical screening and cytotoxic evaluation of salvia greggii extracts: an in vitro and in silico study

Salvia greggii is a rare species of the genus Salvia that lacks scientific biological activity reports. Antiproliferative activity of the water and ethanol extracts of S. greggii aerial parts was evaluated against seven cancer cell lines. Both extracts were phytochemically analysed using LC -MS. The major identified phytochemical was in silico screened against several tyrosine kinases receptors, that have identified roles in different types of cancers. Ethanol extract showed promising anticancer activities against all the tested cancer cell lines, with IC50 values ranging between 82 mu g/mL and 143 mu g/mL, while the aqueous extract lacked the cytotoxic activity. Carnosic acid was the major identified compound in the ethanol extract, which was found in extremely lower concentrations in the aqueous extract. This diterpene was most likely responsible for the cytotoxic activity of the ethanol extract. To confirm this an in-silico screening of the carnosic acid was conducted. This attempt revealed excellent binding interaction of carnosic acid comparable to the interaction elucidated by the potent co -crystalized ligand of serine/threonine kinase 1 (AKT, PDB: 3CQW). The current study provides for the first-time evidence on the efficacy and safety of S. greggii ethanol extract as a promising anticancer agent that could be linked directly to the carnosic acid as a major phytochemical in the active extract. These findings deserve further mechanistic investigations.