Yuyang Liu,Yan Zhang,Minghao Liu,Sainan Yu,Zhenglin Tian,Wannan Li,Weiwei Han
Dipeptidyl peptidase-IV (DPP-IV) inhibitors play a critical role in the treatment of diabetes and metabolic diseases. This study combines computational simulations with experimental validation to identify peptides with potential DPP-IV inhibitory activity from wheat proteins. A peptide database was constructed through trypsin digestion simulation, and screening was performed using the ConPLex deep learning algorithm, leading to the identification of four promising peptides: TENEWK (Thr-Glu-Asn-Glu-Trp-Lys), NFVSER (Asn-Phe-Val-Ser-Glu-Arg), LDLPSK (Leu-Asp-Leu-Pro-Ser-Lys) and QHEQR (Gln-His-Glu-Gln-Arg). Experimental results showed that the IC50 values of these four peptides were 4.96 mM, 3.07 mM, 2.89 mM, and 4.18 mM, respectively, and they were all competitive DPP-IV inhibitors with significant inhibitory activity. Molecular dynamics (MD) simulations revealed the inhibitory mechanism by which inhibitory peptides led to the disappearance of the α-helix of the DPP-IV active center. Further tau-random accelerated molecular dynamics (tau-RaMD) simulations were used to calculate the binding residence time of each peptide, providing insights into their binding stability and key interacting residues. The combination of computational and experimental approaches significantly improved the accuracy and efficiency of screening peptides with DPP-IV inhibitory potential, providing a promising research foundation for developing peptide-enriched health foods.
Green surfactants produced from peptides and their derivatives have excellent surface chemistry and application properties. A mild, biocompatible, and rapidly biodegradable green surfactant, potassium N-lauroyl wheat peptide (PLW), was synthesized by an acylation method in the aqueous phase with lauryl chloride and wheat oligopeptide as starting materials. Furthermore, the isoelectric point, equilibrium surface tension, dynamic surface tension, micellar aggregation behavior, foaming, and irritating properties of PLW were studied. Wheat oligopeptides were discovered to have the greatest glutamic acid content, accounting for 30.92% of the overall amino acid composition. The findings revealed that the protonation and ionization behavior of PLW was pH dependent. At pH 8.5, water's surface tension was lowered to 32.1 mN/m −1 . At high concentrations and pH, PLW formed large aggregates in solution, causing the adsorption behavior of PLW molecules to shift from diffusion-controlled adsorption to mixed kinetic adsorption, with PLW exhibiting great surface activity. Furthermore, PLW has good foaming properties and is non-irritating. As a result, PLW is predicted to become widely employed in the field of household chemicals.
危险品化学品经营许可证（带存储）