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

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.

Network pharmacology and molecular docking analysis on potential molecular targets and mechanism of action of BRAF inhibitors for application in wound healing

“…This ensured that our docking simulations were accurate, and minimized the impact of structural errors on our results. Finally, we limited our selection to PDB structures of Homo sapiens to ensure that our results were relevant to the human system 45 . Further, the docking protocol was validated through the process of docking using the internal ligands extracted from the obtained PDB IDs of the target candidates.…”

“…Finally, we limited our selection to PDB structures of Homo sapiens to ensure that our results were relevant to the human system. 45 Further, the docking protocol was validated through the process of docking using the internal ligands extracted from the obtained PDB IDs of the target candidates. The protocol with the best docking pose of the internal ligand as reported in the respective PDB was chosen.…”

Bioactive and Sensory Di- and Tripeptides Generated during Dry-Curing of Pork Meat

“…Even umami dipeptides GS, KP, PN, and SY have been identified in hydrolysates from porcine bone protein extracts [ 105 ]. Finally, dry-cured ham-occurring dipeptides AH, DA, DG, EE, ES, EV, and VG have also been evaluated in in silico molecular docking against mGluR1, reporting glutamate-like interactions, but the data also revealed that other residues from the receptor might be involved in the docking with the ligands [ 87 , 106 ].…”

Identifying Sequential Residue Patterns in Bitter and Umami Peptides

“…Because bitter-tasting amino acids are generally hydrophobic, it would not be surprising if an abundance of hydrophobic peptides strongly affects the flavors of foods such as still-ripening and well-matured cheeses. As for savory foods, most of them result from protein hydrolysis that occurs in long-cooked foods, fermented foods such as soy, fish, oyster sauces, and miso pastes, and long-matured foods such as cheese and cured meat. − It is now well-accepted that amino acids and peptides contribute significantly to the overall taste of savory foods . While single amino acids are likely to form aroma compounds during thermal and microbiological processing, , peptides may remain more stable and can contribute to taste depending on process parameters.…”