Phytochemical contents and antioxidant activity Paliurus spina-christi Miller leaf and seed extracts: PASS predictions, in silico studies on xanthine oxidase and cytochrome P450 1A1

Paliurus spina-christi Miller (PSC) is a shrub plant with important biological activities. For this reason, the phytochemical and biological activities of the PSC leaf and seed extracts were investigated in our study. This study performs phytochemical analyses (total phenol and flavonoid content, LC-ESI-MS/MS, and GC-MS/MS) and bioactivity assays (antioxidant) for the PSC leaves and seeds. In silico study and PASS prediction of main compounds in LC-ESI-MS/MS and GC-MS/MS analysis were also investigated. The leaf extract showed a high total phenolic and flavonoid content. In addition, the contents of hesperidin (25.548 mg/g extract) were high in the LC-ESI-MS/MS and GC-MS/MS analyses. It was noted that the leaf extract's antioxidant activities were higher than standard. The molecular docking of hesperidin with xanthine oxidase and cytochrome P450 1A1 had high MolDock score (-179.68, -149.156) and binding energy (-11.40 kcal/mol, -9.90 kcal/mol), respectively. This investigation pioneered using PSC leaf extracts as food supplements and medicine.