Exploration of the flavor mechanism of novel umami peptides from lager beer: HPLC-Q-TOF-MS combined with flavor perception, molecular docking and molecular dynamics simulation

This study aimed to identify novel umami peptides in lager beer and elucidated the mechanisms of umami perception. HPLC-Q-TOF-MS identified the peptides in lager beer. Subsequently, a total of 9 novel umami peptides were identified through umami activity prediction and molecular docking, namely DVVF, EAAGL, TEALA, HDVDFH, LGLDGF, LPEGAF, VDAMVH, TEYSPGP, and LVLPGELAK. Flavor perception analysis indicated that all 9 peptides exhibited umami perception, with umami recognition thresholds ranging from 0.179 to 0.449 mmol/L, where LVLPGELAK had the lowest threshold and the strongest expression of umami. Moreover, molecular docking and molecular dynamics simulations confirmed that all 9 peptides could form stable complexes with umami receptor T1R1/T1R3, while also verifying the relatively stronger umami perception intensity of DVVF, HDVDFH, LPEGAF, TEYSPGP, and LVLPGELAK. These findings provided new insights into the expression of umami flavor in lager beer and offered profound theoretical guidance for understanding umami mechanisms.