biostudies-literatureDong XKey R &amp; D projects of Shaanxi ProvinceKey R & D projects of Shaanxi Province703https://www.ebi.ac.uk/biostudies/studies/S-EPMC9955199biostudies-literatureUnknown12(4)Umami peptides are important taste components of foods. In this study, umami peptides from <i>Hypsizygus marmoreus</i> hydrolysate were purified through ultrafiltration, gel filtration chromatography, and RP-HPLC, and then identified using LC-MS/MS. The binding mechanism of umami peptides with the receptor, T1R1/T1R3, was investigated using computational simulations. Five novel umami peptides were obtained: VYPFPGPL, YIHGGS, SGSLGGGSG, SGLAEGSG, and VEAGP. Molecular docking results demonstrated that all five umami peptides could enter the active pocket in T1R1; Arg277, Tyr220, and Glu301 were key binding sites; and hydrogen bonding and hydrophobic interaction were critical interaction forces. VL-8 had the highest affinity for T1R3. Molecular dynamics simulations demonstrated that VYPFPGPL Foods (Basel, Switzerland)Novel Umami Peptides from <i>Hypsizygus marmoreus</i> and Interaction with Umami Receptor T1R1/T1R3.PMC99551992023-ZDLNY-152019BEB040432021NY-152Wan CDong XLei HHuang AXu HfalseNovel Umami Peptides from <i>Hypsizygus marmoreus</i> and Interaction with Umami Receptor T1R1/T1R3.Umami peptides are important taste components of foods. In this study, umami peptides from <i>Hypsizygus marmoreus</i> hydrolysate were purified through ultrafiltration, gel filtration chromatography, and RP-HPLC, and then identified using LC-MS/MS. The binding mechanism of umami peptides with the receptor, T1R1/T1R3, was investigated using computational simulations. Five novel umami peptides were obtained: VYPFPGPL, YIHGGS, SGSLGGGSG, SGLAEGSG, and VEAGP. Molecular docking results demonstrated that all five umami peptides could enter the active pocket in T1R1; Arg277, Tyr220, and Glu301 were key binding sites; and hydrogen bonding and hydrophobic interaction were critical interaction forces. VL-8 had the highest affinity for T1R3. Molecular dynamics simulations demonstrated that VYPFPGPL 2023-01-01T00:00:00Z2023 Feb2026-04-08T14:38:24.808Z2025-02-18T23:44:08.112ZS-EPMC99551993683277810.3390/foods12040703