Dataset S1: Computational data for flavonoid–xanthine oxidase 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.