Dataset S1 — XO Inhibitory Peptides from Sesame 11S Globulin (jf-2026-07558m)

Dataset S1 accompanying the manuscript: "Xanthine Oxidase Inhibitory Peptides from Sesame 11S Globulin Target the FAD Domain: Kinetics, Molecular Dynamics, and Zebrafish Hyperuricemia Validation" Li, M.-L.; Huang, S.-M.; Lin, Y.-S.; Wu, P.-Y.; Chen, Y.-H.; Chuang, Y.-J.; Yang, J.-J.; Hsu, K.-C. Submitted to Journal of Agricultural and Food Chemistry (Manuscript ID: jf-2026-07558m) This dataset contains all raw and processed data supporting the findings of the study, including: (1) peptide identification by nanoUHPLC-ESI-Q-TOF MS/MS; (2) AutoDock Vina docking scores for 8 peptides at FAD and MoCo sites of two XO crystal structures; (3) dose–response raw data (0.1–5.0 mg/mL); (4) enzyme kinetics raw data; (5) 500 ns MD simulation time-series data for 8 systems (2 peptides × 2 PDB structures × 2 binding sites); (6) MM-GBSA and MM-PBSA binding free energy decomposition; (7) ultrafiltration fraction data; (8) hydrolysate screening data (32 conditions); (9) zebrafish hyperuricemia model raw data (uric acid, XO activity, qPCR); (10) peptide QC reports (HPLC and ESI-MS, purity > 95%); and (11) MD and MM-GBSA/PBSA parameter files. Software: GROMACS 2025.2, AutoDock Vina 1.2.5, gmx_MMPBSA 1.6.4. Force field: AMBER ff99SB-ILDN. Hardware: NVIDIA RTX 5090 GPU.