Assessing the bioactive potential of <i>Lysimachia atropurpurea</i> extracts using HPLC-MS/MS, <i>in vitro and in silico</i> analysis

The genus <i>Lysimachia</i> is of great interest to the scientific community, especially in terms of its potential anticancer effects. In this study, the aerial parts and roots of <i>Lysimachia atropurpurea</i> L. were collected and extracted by maceration using solvents of ethyl acetate (EA), ethanol (EtOH), ethanol/water, and water. The biological activities of the extracts, including antioxidant, enzyme inhibition, and anticancer effects, were evaluated using various assays. High-performance liquid chromatography-tandem mass spectrometry (HPLC-MS/MS) analysis revealed a total of 32 compounds in the extracts of <i>L</i>. <i>atropurpurea</i>. The roots showed significantly the highest antioxidant activity compared to the aerial part. In case of cholinesterase inhibition, the aerial parts of the EtOH extract showed the highest acetylcholinesterase (AChE) inhibition activity, measuring 3.05 mg galatamine equivalent (GALAE)/g. The EtOH and EtOH/water extracts exhibited the strongest cytotoxicity, reducing the viability of human neuroblastoma (SH-SY5Y) and human hepatocarcinoma (HepG2) cancer cells to as low as 4.86-6.33 %. The results of network pharmacology and molecular docking suggest that the extract of <i>L</i>. <i>atropurpurea</i> exerts inhibitory effects on hepatocellular carcinoma through the modulation of SRC, PI3K, and HSP90, while it demonstrates potential inhibitory activity against neuroblastoma by targeting SRC, PI3K, HSP90, ESR1, AKT, and other related targets. In conclusion, the <i>L</i>. <i>atropurpurea</i> extracts showed potential antioxidant, enzyme inhibition, and selective anticancer effects, which support their potential for further research as therapeutic agents in drug development.