Mechanism of interactions between egg protein–derived tri‐peptides and cellular membrane by molecular dynamic simulation and isothermal titration calorimetry

Abstract

Summary Poor understanding of the absorption of food‐derived angiotensin‐converting enzyme (ACE) inhibitory peptides across the membrane limits their application in regulating and preventing hypertension. This study investigated the interaction of egg‐derived ACE inhibitory tri‐peptides ADF, FGR and MIR with the membrane using molecular dynamic simulation and isothermal titration calorimetry (ITC). The structural variations in peptides during absorption were analysed. The effect of peptides on the properties of membranes was also calculated during simulation. The binding mechanism between peptides and membrane was further characterised using ITC. The results showed that the structures of peptides were stable during simulation. Amino acid residues Arg, Phe and Met contributed to the absorption of peptides across the membrane. Hydrogen bonds, electrostatic interactions and hydrophobic interactions stabilised the interaction of peptides with the membrane. The absorption of peptides ADF, FGR and MIR into the membrane increased the membrane thickness of 0.78, 0.82 and 0.80 nm, respectively, and increased lipid lateral diffusion. The ITC results showed that peptides FGR and MIR binding to the membrane were spontaneous, entropy driven and hydrophobic residues Phe and Met of peptides might contribute to peptides‐membrane interactions, which was consistent with molecular dynamic simulation results.

Colla corii asini–derived peptides as tyrosinase inhibitors: identification, inhibitory activity and molecular mechanism

“…The peptides were synthesised using the solid-phase process by a previously described method (Yuan et al, 2021;Yu et al, 2021aYu et al, , 2021bJi et al, 2022aJi et al, , 2022b.…”

Dissecting the potential mechanism of antihypertensive effects of RVPSL on spontaneously hypertensive rats via widely targeted kidney metabolomics

“…2 A large number of egg-white-derived ACE inhibitory peptides have been identified, i.e. IRW, 3 ADF, 4 FGR, 5 RVPSL, QIGLF 6,7 and TNIIGR, 8 which have the potential to prevent or treat hypertension. 9 Our previous studies have shown that the egg-white-derived ACE inhibitory peptide RVPSL could significantly lower the blood pressure (BP) of spontaneously hypertensive rats (SHRs) in vivo.…”

Mechanism of interactions between tripeptide NCW on cellular membrane using molecular dynamic simulation

“…The RMSD of the α-carbon atoms for NCW (Figure 1) deviated only slightly from the starting conformation throughout the simulation and showed stability oscillating around ∼0.07 Å, which suggested that the simulated system had reached an equilibrium state and the structure of NCW was highly stable in the presence of DPPC membranes. Fluctuations in structures were more obvious for NCW (0.01-0.17 nm) than tripeptide ADF (0.01-0.15 nm) and MIR (0.02-0.14 nm) reported in the previous study by Ji et al (6), indicating that tripeptide NCW had good flexibility during absorption into the bilayer.…”