Valorization of brewer's spent yeast: Comprehensive sensory evaluation, molecular docking, and receptor binding insights into umami peptides.

Low-molecular-weight peptides (<3 kDa) were enriched from brewer's spent yeast (BSY) by sequential ultrafiltration, gel filtration, and RP-HPLC. Five peptides (TDPGW, AGFTGPD, GPNYVPG, GVDYQPG, EAYPGD) were synthesized and evaluated by sensory analysis, electronic tongue analysis, and preliminary CCK-8 cell viability assays. GPNYVPG showed the strongest umami perception with the lowest detection thresholds. Molecular docking and 100 ns MD/FEL analyses revealed GVDYQPG formed the most compact, low-energy complex with T1R1/T1R3 via hydrogen bonds/electrostatics with key residues (Arg54, Asp108, Thr60). This experimental-computational divergence suggests that taste intensity depends not only on static affinity but also on multi-modal cues (e.g., solution behavior and co-modality). Altogether, BSY is a sustainable source of umami peptides, and GPNYVPG (sensory) together with GVDYQPG (thermodynamics) provide complementary leads for flavor design.