UPLC-ESI/MS-MS-based phytochemical analysis of Schinopsis balansae leaf extract and anti-skin ageing properties supported with in silico molecular docking experiments

Abstract

Abstract Schinopsis balansae is a tannin-rich tree belonging to the family Anacardiaceae, native to the Gran Chaco region of Argentina, and cultivated in Egypt. This study was performed to characterize the bioactive compounds of the 80% methanol extract of S. balansae leaves using HPLC-ESI/MS-MS technique, coupled with the assessment of in vitro anti-aging enzyme inhibition assays. Further, total phenolic and flavonoid content and molecular docking studies were conducted. High performance liquid chromatography-electrospray ionization coupled with mass fragmentation (HPLC-ESI/MS-MS) was used to tentatively identify the phyto-constituents of S. balansae leaf extract. The phenolic and flavonoid contents were assessed as gallic acid equivalents (GAE) and rutin equivalents (RE). Further, the anti-skin aging potential was investigated via assessment of elastase and collagenase inhibition assays. The in silico molecular docking studies were conducted on 7EST elastase and 2TCl collagenase. The HPLC/MS analysis revealed the identification of twenty-two compounds of different chemical classes like flavonoids, phenolic acids, and tannins. The total phenolic and flavonoid contents were 399.29 ± 13.23 µg gallic acid equivalent/mg and 8.25 ± 0.63 µg rutin equivalent/mg, respectively. The extract exhibited significant collagenase (IC 50 = 48.08 ± 3.42 µg/mL) and elastase (IC 50 = 18.02 ± 1.57 µg/mL) inhibitory activities, suggesting its potential in combating skin aging. In silico molecular docking studies validated the interactions of major compounds like quercetin- O -benzoyl-hexoside and 5-hydroxy-7,4'-dimethoxy-6,8-dimethyl homo-isoflavone with these enzymes. This study provides a scientific rationale for the anti-skin-aging potential of S. Balansae leaf extract, supporting its utilization in innovative anti-wrinkle formulations.