Identification of Novel Umami Peptides in Termitornyces albuminosus (Berk) Heim Soup by In Silico Analyses Combined with Sensory Evaluation: Discovering Potential Mechanism of Umami Taste Formation with Molecular Perspective

Abstract

In this study, 24 peptides were identified in Termitornyces albuminosus (Berk) Heim soup, 12 of which were predicted to possess an umami taste based on the BIOPEP-UWM or Umami-MRNN databases. Among these 12 peptides, four peptides (i.e., QNDF, QGGDF, EPVTLT, and EVNYDFGGK) exhibited the lowest affinity energy with the umami receptor type 1 member 1 (T1R1) subunit. Molecular docking and molecular dynamics simulation further confirmed the strong binding of these four umami peptides to the umami receptor T1R1/T1R3, with the EVNYDFGGK forming the most stable complex. After synthesizing the four peptides, their umami taste was validated through sensory and electronic tongue analyses with recognition thresholds ranging from 0.0938 to 0.3750 mmol/L. Notably, the EVNYDFGGK peptide displayed the strongest umami taste (recognition threshold, 0.0938 mmol/L). This study may contribute to the industrial development of T. albuminosus by providing a new understanding of the mechanism of its umami formation.

From Molecular Dynamics to Taste Sensory Perception: A Comprehensive Study on the Interaction of Umami Peptides with the T1R1/T1R3-VFT Receptor

“…Combining molecular simulation results with sensory evaluation to study the mechanism of umami perception is a trend in umami research. Some recent related studies have shown a significant correlation between sensory results and computational results such as molecular docking and molecular dynamics simulation. , In the correlation analysis between molecular simulations and sensory evaluation, the SMD results showed significant correlations with umami perception intensity, umami duration, and the area under the TI curve, with the latter being highly significant. This result indicates that the binding free energy calculated by combining SMD with the Jarzynski equation has a strong correlation with umami perception, making it an effective computational method for evaluating umami perception.…”

Taste and its receptors in human physiology: A comprehensive look

“…Therefore, molecular homology simulation, molecular docking, and the construction of chimeras are often used to study the mechanism of the interaction between taste molecules and receptors. However, it is worth noting that the conformational changes produced, whereas taste molecules that bind to the taste receptors may hinder determining the real active sites of receptors (Yu et al, 2021(Yu et al, , 2023. Although there is a taste crosstalk observed between the receptors, decoding the underlying mechanism of taste crosstalk depends on experimental demonstration.…”

New Sweet-Tasting Gypenosides from “Jiaogulan” (Gynostemma pentaphyllum) and Their Interactions with the Homology Model of Sweet Taste Receptors

“…The BLAST results and sequence alignment between the target and template are shown in FiguresS4 and S5, respectively. Molecular docking was performed using Autodock Vina, as reported method of Abouelenein et al,34 with suitable modifications as actual. The calculated parameters of the grid box were x = 40, y = 40, and z = 40 for the dimension and x = 49.694, y = 42.889, and z = 4.667 for the center grid.…”