Rapid identification of novel umami peptides from Litopenaeus vannamei by virtual screening and molecular simulation...

As one of the most commercially farmed shrimp species, Litopenaeus vannamei is known for its delicious taste and rich content of flavor compounds. However, few studies have focused on the umami peptides of L. vannamei. A key challenge in the study of umami peptides from L. vannamei is how to efficiently screen and identify these peptides. This study identified seven umami peptides from myosin of L. vannamei using virtual screening, taste evaluation, and molecular simulation. ASRM and RCNG showed significant umami flavors. ASRM and PNRMPY had good synergistic effects with monosodium glutamate. All peptides could potentially enter the binding pocket within the T1R3 cavity, where hydrogen bonds predominantly mediate the interactions. His145 and Glu45 were identified as key receptor binding sites. Molecular dynamics simulations indicate that ASRM-T1R3 complex showed enhanced stability and tighter binding. This study rapidly screened novel umami peptides from marine protein resources. It provided insights into the binding mechanisms between umami peptides and umami receptors.