In-silico investigation of umami peptides with receptor T1R1/T1R3 for the discovering potential targets: A combined modeling approach.

Umami, providing amino acids/peptides for animal growth, represents one of the major attractive taste modalities. The biochemical and umami properties of peptide are both important for scientific research and food industry. In this study, we did the sequence analysis of 205 umami peptides with 2-18 amino acids, sought the active sites of umami peptides by quantum chemical simulations and investigated their recognition residues with receptor T1R1/T1R3 by molecular docking. The results showed the peptides with 2-3 amino acids accounting for 44% of the total umami peptides. Residues D and E are the key active sites no matter where they are in the peptides (N-terminal, C-terminal or middle), when umami peptides contain D/E residues. N69, D147, R151, A170, S172, S276 and R277 residues in T1R1 receptor were deemed to be the key residues binding umami peptides. Finally, a powerful decision rule for umami peptides was proposed to predict potential umami peptides, which was convenient and efficient.

A rational tool for the umami evaluation of peptides based on multi-techniques.

Umami peptides have become of key interest in the development of flavoring agents. However, the lack of known umami peptides further prevents the understanding of the umami mechanism. The famous pufferfish (Takifugu flavidus) is a great resource for novel umami peptides, and we further analyze the umami characteristics of peptides based on multi-evaluation. In this study, five novel umami peptides, DF9, TK18, AK11, IK10, and GT12 were found; DF9 having the highest umami intensity, followed by AK11. Moreover, biosensor results showed DF9 with the lowest Ka value of 6.85 × 10-13 mol/L, followed by AK11. These data are mostly in agreement with sensory evaluation and fully reveal the umami mechanism of peptides. Quantum chemical and molecular docking demonstrated active site D in peptides bound with T1R1 receptor. Our results open up new strategies to estimate the taste characteristics of umami peptides and provide rational tools for screening umami peptides in food.

Comparison of physicochemical and umami characterization of aqueous and ethanolic Takifugu obscurus muscle extracts.

Most umami substances were developed in aqueous extracts. In this study, we compared the molecular weight distributions and sensory characteristics of ethanol and aqueous Takifugu obscurus muscle extracts, and assessed their taste-related metabolites and peptide profile (<3 kDa) using nuclear magnetic resonance and nano liquid chromatography-mass spectrometry. The potential antioxidant peptide in ethanolic fraction was screened using Peptide Ranker, BIOPEP and quantum chemical simulations. The results indicated that 60% ethanolic extract fraction (60%-F) had the highest umami intensity and more palatable overall taste among all pufferfish extracts. It can be caused by more umami enhancing components such as Asp, Asn, Ala and 5'-AMP, and considerable umami-potential smaller peptides in 60%-F. 60%-F also showed an antioxidant activity, and several antioxidant peptides was screened. The present study indicated the relationship between extract solution and taste characterization, which provided more possibility for the exploitation of umami substances and screening potential activity peptides.