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Fomenko V. V., Bolshev N. A., Mashentseva N. G., Detinkin I. A., Aleksanochkin D. I.
Study of the interaction of biologically active soy peptides with ACE and DPP-4 molecules using molecular docking
DOI: 10.21443/1560-9278-2026-29-3-361-376
Abstract. The inhibitory activity of two biologically active peptides of soy origin (IIVVQGKGAIGF and VIPPGVPYWTYNT) against angiotensin converting enzyme (ACE) and dipeptidyl peptidase-4 (DPP-4) has been evaluated by molecular docking. Synthetic drugs captopril and sitagliptin have been used as comparison standards. The three-dimensional structures of the peptides are predicted using the PEP-FOLD4 web server, and the docking procedure is performed in the AutoDock Vina program based on crystal structures from the PDB database (codes 1O86 and 1X70). The results have shown that both peptides demonstrate statistically significantly higher affinity for ACE (from –9.07 to –10.46 kcal/mol) compared with captopril (–5.40 kcal/mol). In the case of DPP-4, the VIPPGVPYWTYNT peptide has surpassed sitagliptin (–8.56 versus –7.86 kcal/mol), while IIVVQGKGAIGF is inferior to the reference in binding energy. The analysis of intermolecular interactions has revealed the formation of multiple bonds with key residues of active sites, however, only a part of the contacts are localized directly in the catalytic zone, which indicates a high overall affinity with potentially lower selectivity compared to synthetic analogues. The data obtained in silico confirm the high therapeutic potential of the studied peptides and substantiate the need for their chemical synthesis and further experimental verification in vitro and in vivo.
Printed reference: Study of the interaction of biologically active soy peptides with ACE and DPP-4 molecules using molecular docking / V. Fomenko, N. Bolshev, N. Mashentseva, I. Detinkin, D. Aleksanochkin // Vestnik of MSTU. 2026. V. 29, No 3. P. 361-376.
Electronic reference: Study of the interaction of biologically active soy peptides with ACE and DPP-4 molecules using molecular docking / V. Fomenko, N. Bolshev, N. Mashentseva, I. Detinkin, D. Aleksanochkin // Vestnik of MSTU. 2026. V. 29, No 3. P. 361-376. URL: https://vestnik.mauniver.ru/v29_3_n109/04_Fomenko_361-376.pdf.
