Phytochemical Analysis and Biological Evaluation of Hypericum linarioides Bosse: in Vitro and in Silico Studies

The aim of this study is to determine the phenolic composition of Hypericum linarioides Bosse, to assess its various biological properties, and finally to confirm the experimental data of enzyme inhibitions via docking studies. LC-MS/MS analysis performed over methanol extract (ME) revealed the presence of 27 phytochemicals. Antioxidant activity results indicated that ME had the strongest DPPH radical scavenging and ferric ion reducing capacity than water and hexane extracts. XTT assays revealed the strongest anti-proliferative activity of ME against MCF-7 and HT-29 cancer cells. Flow cytometry results also confirmed the notable apoptotic effect of ME on MCF-7 cells through mitochondria-dependent pathway. Enzyme activity results exhibited the most promising acetylcholinesterase and α-glycosidase inhibitory activities of the ME. Molecular docking calculations of α-glycosidase with the major compounds (1, 15, 17 and 19) indicated that 17 (isoquercitrin) had the best docking binding energy (−10.92 kcal/mol) with appropriate binding interactions. © 2022 Wiley-VCH GmbH.