Dataset for: Dynamic tunnel accessibility supports the inhibition mechanism of xanthine oxidase by a food-derived octapeptide SRGQIEEL
Dataset for: Dynamic tunnel accessibility supports the inhibition mechanism of xanthine oxidase by a food-derived octapeptide SRGQIEEL
Raw experimental data and computational analysis results supporting the manuscript submitted to the International Journal of Biological Macromolecules. Contents include: XO inhibition assays (dose-response, ultrafiltration fractions, HPLC fractions, synthesized SRGQIEEL IC50), enzyme kinetics (raw A295 time courses, V0 calculations, Lineweaver-Burk analysis, global nonlinear fitting with AICc model comparison), molecular docking results (AutoDock Vina 1.2.5, 4 binding sites × 2 bovine XO conformations), 100 ns molecular dynamics simulation analysis (GROMACS 2025.2, CHARMM36m, RMSD/Rg/RMSF), MM-PBSA binding free energies (gmx_MMPBSA), and dynamic tunnel analysis (201 frames per system, bottleneck diameter time series). Dataset comprises a single Excel workbook with 30 sheets.
- China Medical University Taiwan
- Asian University Taiwan
bioactive peptide, SRGQIEEL, tunnel analysis, yellow field pea, enzyme kinetics, molecular docking, xanthine oxidase, molecular dynamics
bioactive peptide, SRGQIEEL, tunnel analysis, yellow field pea, enzyme kinetics, molecular docking, xanthine oxidase, molecular dynamics
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