Modeling of the process of enzymatic hydrolysis of plant proteins in silico and prediction of the biological activity of the resulting peptides

The traditional approach to obtaining, identifying, and confirming the biological activity of peptides is laborious and timeconsuming. The development of bioinformatics and computer modeling made it possible to carry out a preliminary theoretical assessment of the potential biological activity of peptides. The aim of the study was to carry out theoretical enzymatic hydrolysis in silico of chickpea, rapeseed and hemp proteins, as well as to predict the profile of potential biological activity of the resulting peptides using bioinformatics tools. As a result of the search for the initial amino acid sequences of chickpea, rapeseed and hemp proteins in the UniProtKB database using the keywords “Cicer arietinum”, “Brassica napus”, “Cannabis sativa”, as well as the origin of the protein — “Storage protein”, 5 isoforms of legumin, 3 isoforms of vicilin and 2 isoforms of provicilin were found in chickpea proteins; rapeseed proteins contained 6 isoforms of cruciferin protein and 7 isoforms of napine; hemp proteins contained 3 isoforms of edestin-1 and edestin-2, 2 isoforms of edestin-3 and 1 isoform of albumin. After hydrolysis using the tools of the BIOPEP-UWM database, 10,131 amino acid sequences of chickpea proteins, 7,206 amino acid sequences of rapeseed proteins and 8,479 amino acid sequences of hemp proteins were obtained. As a result of the classification of the obtained peptides according to the predicted value of their biological activity using PeptideRanker, as well as after predicting toxicity, bitterness and allergenicity, 35 biologically active peptides (BAPS) were identified from chickpea proteins, 21 from rapeseed proteins and 22 from hemp proteins. For chickpea proteins, 29 potential ACE inhibitors, 27 DPP IV inhibitors, 6 oncostatic, 4 antioxidant, 4 antifungal and 3 antihypertensive peptides were predicted. For rapeseed, 22 potential DPP IV inhibitors and 20 ACE inhibitors, 5 antifungal peptides, 3 peptides with potential antioxidant effect, 3 with antithrombotic properties, 2 antihypertensive peptides, 2 with oncostatic properties and 1 with antibacterial activity were determined. Potential ACE-inhibiting activity was determined for 16 hemp peptides, 15 are DPP IV inhibitors, 7 have antifungal activity, 5 have antioxidant and oncostatic effects, 4 have antihypertensive properties, 1 has antituberculous effect. In the future, further in vitro and in vivo studies are needed to confirm biological activity, as there is a potential discrepancy between the results of in silico modeling of hydrolysis and prediction of biological activity and the data from experimental studies.

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