Molecular Docking of Rapeseed Peptides with Po, Dpp-iv and Ace Molecules

Introduction. Rapeseed protein peptides are considered promising biologically active compounds capable of interacting with enzymatic targets associated with the development of cardiovascular and metabolic disorders. In this study, molecular docking was used to evaluate the complementarity of the peptides to the active sites of myeloperoxidase, dipeptidyl peptidase-IV, and angiotensin I-converting enzyme.

Purpose. Establish in silico the complementarity of rapeseed protein hydrolysate peptides to the active centers of ACE, DPP-IV, and MPO using molecular docking and to select the most promising sequences for subsequent chemical synthesis and experimental verification.

Materials and Methods. Peptides were obtained from rapeseed protein hydrolysate using the enzyme preparation Alcalase 2.4 L FG. Peptide profiling was performed using HPLC-MS/MS. Potential antioxidant and hypoglycemic activity were determined using the BIOPEP-UWM database, and the antihypertensive effect was assessed using the AHTpin database. The selected sequences were subjected to molecular docking with myeloperoxidase, dipeptidyl peptidase IV, and angiotensin I-converting enzyme using AutoDock Vina and PyMOL. The complex was analyzed based on binding energies and interaction patterns with the targets active sites using Discovery Studio 2025 Client.

Results. Rapeseed protein hydrolysate peptides were screened using molecular docking with ACE, DPP-IV, and MPO molecules for further chemical synthesis. The most negative binding energies were used as the selection criterion, corresponding to the most favorable prediction of peptide interactions with the target molecules. The lowest binding energies were obtained for the YWDHNNPQIR-MPO complexes (-10.75±0.53 kcal/mol), YWDHNNPQIR-ACE (-9.54±0.47 kcal/mol), and DRNLRPF-DPP-IV (-8.36±0.41 kcal/mol).

Conclusion. Docking results demonstrate that rapeseed peptides can form strong complexes with ACE, DPP-IV, and MPO molecules and potentially exert antihypertensive, antioxidant, and hypoglycemic properties. Peptides YWDHNNPQIR and DRNLRPF were selected for subsequent chemical synthesis and experimental verification of their biological properties based on their lowest binding energies.

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