Neuroprotective Potential of Xanthoceras sorbifolium Seed Oil: GC-MS Profiling and Fatty Acid-Binding Protein 7-Targeted Computational Modeling

Abstract

This study investigated the neuroprotective potential of Xanthoceras sorbifolium Bunge (XSB) seed oil through fatty acid profiling, antioxidant assays, and in silico targeting of FABP7. Among the solvent-to-solid ratios tested, 1:20 (w/v) gave the highest oil yield (72.91%) and the strongest ABTS, DPPH, and FRAP activities. GC-MS identified 17 fatty acids from the 1:20 (w/v) oil extract, with linoleic acid (38.93%) and oleic acid (31.3%) as the major constituents. Following GC-MS fatty acid profiling, lipid structural characterization was performed using 1H NMR and FT-IR. ADME/T prediction and BOILED-EGG analysis suggested favorable pharmacokinetic properties and BBB permeability for the selected fatty acids. Molecular docking and simulation revealed strong and stable interactions of five compounds with FABP7: nervonic acid (−6.1 kcal/mol), erucic acid (−6.002 kcal/mol), eicosadienoic acid (−6.08 kcal/mol), oleic acid (−6.03 kcal/mol), and linoleic acid (−6.00 kcal/mol), outperforming the native ligand, oleic acid (−5.8 kcal/mol). These findings indicate that XSB seed oil contains bioactive lipids with promising FABP7-targeted neuroprotective potential and warrant further investigation as therapeutic leads for neurodegenerative diseases.