Biosafe grain-based drinks for sports nutraceuticals

Aim. This study aimed to develop a biosafe grain-based drink for sports nutraceutical applications, providing enhanced nutritional value. Materials and methods. The multimethod approach incorporated ground-state quantum chemical calculations (Hartree-Fock method, HF); in silico molecular dynamics simulations of binding; Fourier transform infrared spectroscopy for functional group characterization; DPPH assay for antioxidant activity analysis (AOA) (%); bioactivity index (BAI, %) through in vitro gastrointestinal modeling; and biosafety assessment using Paramecium caudatum toxicity assay. Result. The optimized grain-based drink exhibited antioxidant activity (43–57%, DPPH) and bioactivity (69.82–74.24% BAI) across all model samples, supporting its potential application as a functional nutraceutical product. Regarding biosafety, the migration risks of Fusarium spp. mycotoxins (MT), particularly Zearalenone (ZEN) and its derivative zeranol, were identified. These metabolites form stable bonds with grain matrix proteins, ensuring product safety. Conclusion. The methodology aligns with import-substitution strategies and agro-industrial by-product valorization.