Dataset S1: Computational and experimental data for flavonoid–xanthine oxidase inhibition, molecular dynamics, and tunnel analysis

Computational dataset supporting the manuscript "Xanthine oxidase inhibitory activity of corn by-products extracts: identification of flavonoids and computational insights into their inhibition mechanisms via molecular dynamics and dynamic tunnel analysis." This dataset contains molecular docking results, molecular dynamics simulation parameters and trajectory statistics (RMSD, Rg, RMSF, hydrogen bonds), MM-GBSA binding free energies, dynamic tunnel analysis results, and ADMET predictions for five corn by-product flavonoids (quercetin, apigenin, kaempferol, morin, naringenin) and allopurinol against bovine xanthine oxidase (PDB: 3NVY, 3NRZ) at both MoCo and FAD binding sites. v2 updates: Added DFT global reactivity descriptors (B3LYP-D3BJ/def2-TZVP) for all six compounds (Sheet: DFT_Results). Added ΔΔG statistical analysis with Welch's t-test for site preference significance (Sheet: DDG_Statistics). Kaempferol reclassified from competitive to mixed-type inhibition (Ki = 2.44 µM) in Kinetics-Summary and IC50-SingleCompound sheets. (DFT_Results: B3LYP-D3BJ/def2-TZVP frontier orbital energies, global reactivity descriptors, and dipole moments. DDG_Statistics: Welch's t-test for MM-GBSA site preference (ΔΔG) across 12 compound–PDB combinations)