Characterization of Umami Dry-Cured Ham-Derived Dipeptide Interaction with Metabotropic Glutamate Receptor (mGluR) by Molecular Docking Simulation

Alejandro Heres,Leticia Mora,Fidel Toldrá

doi:10.3390/app11178268

Alejandro Heres, Leticia Mora + Show 1 more

Open Access

https://doi.org/10.3390/app11178268

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Abstract

Dry-cured ham-derived dipeptides, generated along a dry-curing process, are of high importance since they play a role in flavor development of dry-cured ham. The objective of this study was to analyze the residues of the less-studied metabotropic glutamate receptor 1 (mGluR1) implicated in the recognition of umami dry-cured ham dipeptides by molecular docking simulation using the AutoDock Suite tool. AH, DA, DG, EE, ES, EV, and VG (and glutamate) were found to attach the enzyme with inhibition constants ranging from 12.32 µM (AH) to 875.75 µM (ES) in the case if Rattus norvegicus mGluR1 and 17.44 µM (VG) to 294.68 µM (DG) in the case of Homo sapiens, in the open–open conformations. Main interactions were done with key receptor residues Tyr74, Ser186, Glu292, and Lys409; and Ser165, Ser186, and Asp318, respectively, for the two receptors in the open–open conformations. However, more residues may be involved in the complex stabilization. Specifically, AH, EE and ES relatively established a higher number of H-bonds, but AH, EV, and VG presented relatively lower Ki values in all cases. The results obtained here could provide information about structure and taste relationships and constitute a theoretical reference for the interactions of novel umami food-derived peptides.

Highlights

Dipeptides in dry-cured ham are mainly generated by dipeptidyl dipeptidases (DPPs) and by the progressive shortening of longer peptides by other endogenous enzymes
Considering the high probability of the dipeptides sequence being represented in a wide variety of proteins, the profiling, structural estimation, quantification, and identification using traditional procedures based on matching the m/z spectrum with theoretical peptide sequences using databases is not feasible [49,50]
The metabotropic glutamate receptor 1 (mGluR1) residues implicated in the recognition of E amino acid and umami drycured ham-derived dipeptides AH, DA, DG, EE, ES, EV, and VG, were, in silico, predicted through the use of Rattus norvegicus and Homo sapiens mGluR1 receptors for molecular docking

Summary

Introduction

Dry-cured ham is a high added-value product consumed worldwide [1,2]. The European Union recognizes a broad variety of different dry-cured ham types, half of which are classified as protected designation of origin and half classified as protected geographical indication [3], due to the particular pig breed and processing conditions that influence the final texture and flavor characteristics of the product. The dry-curing process is crucial for the quality of the product, which is conditioned by a wide range of factors such as animal feedstuffs, raw material and pork genetics, age, sex, and processing conditions, since they have an effect on the biochemical reactions that arise from the post-mortem stage [3,4,5,6,7,8]

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