Decoding How Umami Peptides Make Lager Beer Taste Umami: Structure–Activity Relationships and Validation of Their Sensory Contributions

The study aimed to efficiently discover and verify umami peptides in lager beer. A closed loop workflow was established that included spectral identification, intelligent screening, receptor docking, energy evaluation, and sensory validation. Peptidomes were acquired by RPLC-Q-TOF-MS and were identified by database search and de novo. A total of 2195 peptides were obtained. An umami peptide prediction tool yielded 553 candidates. Docking to T1R1/T1R3 and MM-GBSA energy decomposition identified 10 key peptides. Sensory omics tests showed that DTAI, VAPI, VY, and SFAVG enhanced beer umami (p<0.05) and improved multidimensional sensory attributes. KSEHQQM and SNTAVDH bound most strongly but did not raise umami significantly (p>0.05). Binding energy was therefore not a direct indicator of umami enhancement. Peptides rich in S, T, Q, or N and containing moderate V, I, L, or F segments tended to bind stably in the T1R1/T1R3 VFT pocket. Stable binding occurred through multiple hydrogen bonds at Ser 80 And Ser 81, Gln 138, Asn 141 And Asn 203, And Gln 144. Moderate hydrophobic contacts formed at Leu 165, Ile 137, Tyr 166, Trp 78, And Tyr 230. Umami peptides often synergized with sweetness and reduced bitterness and astringency. Rather than establishing a broadly validated predictive model, this study developed a laboratory-scale prediction-assisted screening and sensory validation workflow for lager beer umami peptides. Within the tested sample set, this workflow helped prioritize candidate peptides and identify several umami-active sequences. Its current use should therefore be limited to exploratory flavor component analysis and early-stage product research. Further validation using larger sample sets, industrial brewing batches, and different beer categories is still needed before general predictive or process-development claims can be made. • Closed-loop omics workflow mapped lager beer peptidome and screened umami peptides • 2,195 peptides identified; 553 predicted umami; 10 prioritized by docking/energy • Sensory tests: DTAI, VAPI, VY, SFAVG increased umami, reduced bitterness/astringency • Binding energy alone didn’t predict umami; sequence motifs and contacts mattered • Model highlights S/T/Q/N with V/I/L/F; H-bonds at SER80/81, GLN138, ASN141/203