A mechanistic investigation on kokumi-active γ-Glutamyl tripeptides - A computational study to understand molecular basis of their activity and to identify novel potential kokumi-tasting sequences.

Kokumi is an important taste perception whose chemical basis still needs clarifications and for which the development of high-throughput tools of analysis is desirable. The activation of Calcium-sensing receptor (CaSR) was described as the basis of kokumi perception allowing the use of molecular modelling to deepen its chemical rationale and related mechanisms. This study focused on γ-Glutamyl tripeptides, computationally providing mechanistic insights on their CaSR-activating properties and extended the comprehension of their structure-activity relationship. A library of 400 γ-Glutamyl tripeptides was also screened. γ-Glu-Pro-Ala and γ-Glu-Pro-Ser were identified for further dedicated investigations based on their promising CaSR-activating potential and their presence should be checked accordingly in food matrices to better profile the kokumi fingerprint. This work provided a meaningful tool for the top-down analysis of kokumi-active molecules that may support either the identification of kokumi molecules concealed in food or the rational design of kokumi-active molecules de novo.
Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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