基于分子对接技术从虾夷扇贝中筛选抗SARS-CoV-2活性肽研究

为从食品原料中筛选具有抗2019新型冠状病毒(SARS-CoV-2)能力的生物活性肽段,选用虾夷扇贝肌球蛋白为目标序列,利用计算机对虾夷扇贝肌球蛋白进行模拟酶解,对酶解所得的肽段进行毒性和生物活性预测。选取活性评分超过0.5且无毒性的肽段,以SARS-CoV-S/ACE2复合蛋白和COVID-19 Mpro水解酶为靶标进行分子对接,鉴定其病毒抗性。结果表明:肽段CSNAIPEL可以与SARS-CoV-S/ACE2复合蛋白上的GLN42和GLU329两个关键氨基酸结合,LibDock Score为136.03；肽段LPIY不仅能与SARS-CoV-S/ACE2复合蛋白上的ASP38和TYR491氨基酸结合,还能够与COVID-19 Mpro上的THR24、THR25和THR26氨基酸结合,LibDock Score 分别为142.85和168.04；肽段QRPR与COVID-19 Mpro 水解酶晶体上的THR24、THR25和THR26氨基酸结合,LibDock Score为154.93。研究表明,肽段CSNAIPEL、LPIY和QRPR三者表现出较好的抗SARS-CoV-2能力。本研究旨在为抗新型冠状病毒功能食品的研发提供新的思路。

Screening Research of Anti-SARS-CoV-2 Peptides from Mizuhopecten yessoensis Based on Molecular Docking

In order to screen bioactive peptides against SARS-CoV-2 from food raw materials, Mizuhopecten yessoensis myosin was selected as the target sequence, which was enzymatically digested in silico, and then the toxicity and bioactivity of the peptides were predicted. The non-toxicity peptides with activity scores exceeding 0.5 were selected, and SARS-CoV-S/ACE2 complex protein and COVID-19 Mpro hydrolase were selected as targets for molecular docking to identify their viral resistance. The molecular docking results showed that the peptide CSNAIPEL could bind to the two key amino acids GLN42 and GLU329 on the SARS-CoV-S/ACE2 complex protein, and the LibDock Score was 136.03. LPIY could not only combine with ASP38 and TYR491 on the SARS-CoV-S/ACE2 complex protein, but also potentially combine with THR24, THR25 and THR26 on COVID-19 Mpro, and the LibDock Score was 142.85 and 168.04 respectively. QRPR combined with THR24, THR25 and THR26 on the COVID-19 Mpro hydrolase crystal, and the LibDock Score was 154.93. In summary, peptides CSNAIPEL, LPIY and QRPR exhibited well anti-SARS-CoV-2 capability. This study could provide novel ideas for the development of new function foods of anti-SARS-CoV-2 in the future.