Decoding of novel umami-enhancing peptides from Hericium Erinaceus and its mechanisms by virtual screening, multisensory techniques, and molecular simulation approaches

This study applied integrated sensory-guided, ultrafiltration fractionation, machine learning and bioinformatics approaches to identify peptides that enhance umami in Hericium erinaceus , investigate their mechanisms of action. An integrated virtual screening approach was employed to identify eight candidate umami peptides, which were subsequently assessed for their umami-enhancing effect through sensory evaluation and electronic tongue. Among these candidates, four umami-enhancing peptides (WGDAP, DGFE, GGLDP, and NPPGDF) significantly enhanced both the intensity and duration of saltiness perception in 3 mg/mL monosodium glutamate (MSG) solutions and exhibiting synergistic or additive effects. Molecular docking analysis revealed that these umami-enhancing peptides enhanced the interaction between MSG and the T1R1/T1R3 receptor complex, improving binding affinity. Furthermore, molecular dynamics simulations confirmed that these umami-enhancing peptides stabilized and strengthened MSG binding to the T1R1/T1R3 complex. Overall, this study provides a methodologies for rapidly identifying umami-enhancers and deepens our understanding of taste modulation by umami compounds from Hericium erinaceus . • Hericium Erinaceus derived umami peptide candidates were virtually screened. • Four novel umami-enhancing peptides were discovered and validated. • WGDAP, DGFE, GGLDP, and NPPGDF significantly enhanced the umami intensity and duration through synergistic or additive effects. • The umami-enhancing peptides stabilized and enhanced the binding of MSG to T1R1/T1R3.