Identification of novel umami peptides from Pleurotus ostreatus and their umami-enhancing effects through virtual screening, sensory evaluation, and molecular simulation

This investigation identified umami-enhancing peptides derived from Pleurotus ostreatus and elucidated their interaction mechanisms via molecular simulations. We identified six peptide candidates with potential umami-enhancing properties through a comprehensive virtual screening process. Sensory evaluations revealed that these umami peptides vary in taste characteristics, with detection thresholds ranging from 0.05 to 0.17 mmol/L. Three umami-enhancing peptides (DRAFR, LDFR, and VLRDF) were found to significantly enhance both the intensity and duration of umami in a 3 mg/mL monosodium glutamate (MSG) solution, demonstrating synergistic or additive effects. Molecular docking demonstrated that three umami-enhancing peptides primarily engaged with umami taste receptors through hydrogen bonds, pinpointing critical interaction sites such as Asp218, Asp108, Cys50, Gly49, Arg151, Arg357, and Leu308. Subsequent molecular dynamics simulations confirmed the formation of stable complexes between umami receptors and umami-enhancing peptides, validating their potential to modulate umami perception. These results provided a theoretical basis for umami-enhancing peptides peptide screening and the development of novel umami-enhancing seasonings derived from Pleurotus ostreatus.