Utilising UPLC-QTOF-MS/MS to determine the phytochemical profile and in vitro cytotoxic potential of Ziziphora capitata L. with molecular docking simulation.

Ziziphora capitata (Lamiaceae family) aerial parts extract contains 57 metabolites, including flavonoids, phenolic acids, anthocyanins, and coumarins, as assessed by UPLC-QTOF-MS/MS. Successive extracts (hexane, chloroform, ethyl acetate, ethanol 95%, and water) were tested in vitro cytotoxic activity against HepG-2, MCF-7, HCT-116, A549, and PC3 cell lines. The results revealed that hexane extract exhibited the most potent cytotoxic activity among PC3 and A549 cell lines, IC 50  = 47.1 ± 1.75 and 49.2 ± 1.08 µg/mL compared to Vinblastine IC 50  = 42.47 ± 1.95 and 24.64 ± 1.18 µg/mL, respectively, and had a moderate impact on the remaining cell lines. Moreover, the chloroform and ethyl acetate extracts exhibited moderate affinity among all tested cell lines. Furthermore, the total phenolic and flavonoid contents were assessed. The molecular docking simulation was performed inside the effective sites of VEGFR-2 and TS as anticancer targets for the top ten phytochemicals. The results showed higher binding energy values for VEGFR-2 than for TS compared to vinblastine and co-crystallized ligands.