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Identification and molecular mechanism of a novel DPP-IV inhibitory tetrapeptide IPVK from rabbit meat proteins: Insights from in silico study and experimental validation
In recent years, bioactive peptides targeting dipeptidyl peptidase-IV (DPP-IV) have emerged as promising candidates for managing type 2 diabetes. This study aimed to screen novel DPP-IV inhibitory (DPP-IVi) peptides from rabbit meat proteins using a combined approach of in silico study and in vitro experiments, with a focus on elucidating their molecular mechanisms. Initially, enzymatic simulation and virtual screening identified three potential DPP-IVi peptides. Among these, the tetrapeptide IPVK exhibited the strongest inhibitory activity (IC50 = 152.9 ± 14.55 μM), demonstrating competitive inhibition in vitro. Additionally, IPVK displayed robust resilience under diverse conditions, including variations in temperature, pH, and gastrointestinal digestion. Further analysis using molecular docking revealed IPVK's interaction with critical residues within the S1, S2 pockets, and catalytic triad of DPP-IV through hydrogen bonds and hydrophobic interactions. Molecular dynamics simulations confirmed the stable formation of the IPVK-DPP-IV complex, providing insight into the peptide's stability and binding affinity. Moreover, the highest occupied molecular orbital (HOMO) analysis highlighted isoleucine and proline as essential components for IPVK's bioactivity. Supporting these findings, IPVK effectively inhibited native DPP-IV in Caco-2 cells (IC50 = 287.40 ± 29.50 μM) and exhibited hypoglycemic effects in vivo in mice. In summary, this study presents an efficient method for screening and identifying DPP-IVi peptides. The discovery of IPVK highlights rabbit meat proteins as a potential source of DPP-IV inhibitors, establishing a robust theoretical basis for its application in the management of type 2 diabetes. © 2024 Elsevier Ltd
Authors : Hu H.; Li J.; Chen X.; Zhu H.; Zhang W.; Tai Z.; Yu X.; He Q.
Source : Elsevier Ltd
Article Information
| Year | 2025 |
| Type | Article |
| DOI | 10.1016/j.fbio.2024.105766 |
| ISSN | 22124292 |
| Volume | 63 |
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