Identification of novel umami peptides from Boletus edulis and its mechanism via sensory analysis and molecular simulation approaches

The study aimed to identify umami peptides from Boletus edulis and explore their umami mechanism. 421, 713 and 616 peptides identified by LC-MS/MS from control sample (CS), enzymatically extracted sample (EES) and high-pressure cooking sample (HPCS), respectively. According to molecular docking study, three potential umami peptides (DGF, KCGQ and HHYE) were chemically synthesized for sensory evaluation. DGF/HHYE had the lowest umami recognition threshold values in the absence (0.37 mmol/L for DGF)/presence (0.21 mmol/L for HHYE) of monosodium l-glutamate. KCGQ exhibited the strongest synergistic umami effect. Molecular dynamic simulation revealed that hydrogen bonds and hydrophobic interactions were the major intermolecular interaction forces and the charged amino acid residues (D1, E4 and K1) in umami peptides were dominate in the molecular recognition of umami peptides and the receptor. This study lays the groundwork for the efficient screening of umami peptides from edible fungi and contributes to the umami peptides structure-activity relationship research.