LC-MS/MS analysis and diverse biological activities of Hypericum scabrum L.: In vitro and in silico research

This study was designed to determine the phytochemical composition of Hypericum scabrum extracts and investigate their biologically prominent activities. LC-MS/MS analysis revealed the presence of 29 phytochemicals in the plant extracts. The methanol extract (ME) exhibited the strongest DPPH radical scavenging (IC50: 18.57 µg/mL) and ferric ion reducing capacity (74.20 mg TEAC/g). Besides, ME displayed the most promising α-glycosidase (IC50: 1.88 µg/mL) and acetylcholinesterase AChE (IC50: 8.41 µg/mL) inhibitory effect. The XTT assay results displayed the strong anti-proliferative activity of ME against MCF-7 (IC50: 56.45 µg/mL) and MDA-MB-453 (IC50: 67.79 µg/mL) cell lines. Flow cytometry studies confirmed the mitochondrial-dependent apoptotic effect of ME in MCF-7 cells. Finally, molecular docking studies revealed the best binding affinity of the compounds 1, 9, and 41 with AChE and α-Gly, while 41 exhibited the best affinity against caspase-3, caspase-9 and DNA. To conclude, this study provides essential data for further in vivo studies.