Department of Food and Agricultural Product Technology, Faculty of Agricultural Technology, Universitas Gadjah Mada, Flora Street No. 1, Bulaksumur, Yogyakarta 55281, Indonesia.
Research Centre for Appropriate Technology, National Research and Innovation Agency, KS. Tubun Street No.5, Subang 41213, Indonesia.
Molecules. 2022 Oct 13;27(20):6855. doi: 10.3390/molecules27206855.
This study explores utilization of a sustainable soybean by-product (okara) based on in silico approach. In silico approaches, as well as the BIOPEP database, PeptideRanker database, Peptide Calculator database (Pepcalc), ToxinPred database, and AllerTop database, were employed to evaluate the potential of glycinin and conglycinin derived peptides as a potential source of bioactive peptides. These major protein precursors have been found as protein in okara as a soybean by-product. Furthermore, primary structure, biological potential, and physicochemical, sensory, and allergenic characteristics of the theoretically released antioxidant peptides were predicted in this research. Glycinin and α subunits of β-conglycinin were selected as potential precursors of bioactive peptides based on in silico analysis. The most notable among these are antioxidant peptides. First, the potential of protein precursors for releasing bioactive peptides was evaluated by determining the frequency of occurrence of fragments with a given activity. Through the BIOPEP database analysis, there are several antioxidant bioactive peptides in glycinin and β and α subunits of β-conglycinin sequences. Then, an in silico proteolysis using selected enzymes (papain, bromelain) to obtain antioxidant peptides was investigated and then analyzed using PeptideRanker and Pepcalc. Allergenic analysis using the AllerTop revealed that all in silico proteolysis-derived antioxidant peptides are probably nonallergenic peptides. We also performed molecular docking against MPO (myeloperoxidases) for this peptide. Overall, the present study highlights that glycinin and β and α subunits of β-conglycinin could be promising precursors of bioactive peptides that have an antioxidant peptide for developing several applications.
本研究采用计算机模拟方法探索利用可持续的大豆副产物（豆渣）。本研究采用计算机模拟方法、BIOPEP 数据库、PeptideRanker 数据库、Peptide Calculator 数据库（Pepcalc）、ToxinPred 数据库和 AllerTop 数据库，评估来源于大豆蛋白的大豆球蛋白和伴大豆球蛋白衍生肽作为生物活性肽的潜在来源。这些主要的蛋白质前体已被发现是大豆副产物豆渣中的蛋白质。此外，本研究还预测了理论上释放的抗氧化肽的一级结构、生物潜力以及物理化学、感官和变应原特性。根据计算机模拟分析，选择大豆球蛋白和β-伴大豆球蛋白的α亚基作为生物活性肽的潜在前体。其中最引人注目的是抗氧化肽。首先，通过确定具有特定活性的片段的出现频率来评估蛋白质前体释放生物活性肽的潜力。通过 BIOPEP 数据库分析，在大豆球蛋白和β-伴大豆球蛋白的β和α亚基序列中存在几种抗氧化生物活性肽。然后，研究了使用选定酶（木瓜蛋白酶、菠萝蛋白酶）进行计算机模拟蛋白水解以获得抗氧化肽，然后使用 PeptideRanker 和 Pepcalc 进行分析。使用 AllerTop 进行变应原分析表明，所有计算机模拟蛋白水解衍生的抗氧化肽可能是非变应原肽。我们还针对该肽进行了 MPO（髓过氧化物酶）的分子对接。总体而言，本研究强调大豆球蛋白和β-伴大豆球蛋白的β和α亚基可能是生物活性肽的有前途的前体，这些前体具有抗氧化肽，可用于开发多种应用。
