Published April 2, 2026
| Version v1
Dataset
Open
Dataset for: Dynamic tunnel accessibility supports the inhibition mechanism of xanthine oxidase by a food-derived octapeptide SRGQIEEL
Authors/Creators
- 1. Department of Nutrition, China Medical University, Taichung, Taiwan
- 2. Department of Food Nutrition and Health Biotechnology, Asia University, Taichung, Taiwan
Contributors
Supervisor:
- 1. Department of Nutrition, China Medical University, Taichung, Taiwan
Description
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.
Files
Files
(644.6 kB)
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md5:363407bf1a1d1fcefbd53579427d00da
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