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In Silico Screening of Bioactive Peptides in Stout Beer and Analysis of ACE Inhibitory Activity

文献类型： 外文期刊

作者： Tian, Wenhui 1 ; Zhang, Cui 2 ; Zheng, Qi 1 ; Hu, Shumin 2 ; Yan, Weiqiang 1 ; Yue, Ling 1 ; Chen, Zhijun 3 ; Zhang, Ci 1 ; Kong, Qiulian 1 ; Sun, Liping 4 ;

作者机构： 1.Shanghai Acad Agr Sci, Crop Breeding & Cultivat Res Inst, Shanghai 201403, Peoples R China

2.State Key Lab Biol Fermentat Engn Beer, Qingdao 266021, Peoples R China

3.Shanghai Acad Agr Sci, Shanghai Shuneng Irradiat Technol Co Ltd, Shanghai 201403, Peoples R China

4.Kunming Univ Sci & Technol, Fac Food Sci & Engn, Kunming 650500, Peoples R China

关键词： beer polypeptide; angiotensin converting enzyme; virtual screening; molecular docking

期刊名称：FOODS （ 影响因子：4.7； 五年影响因子：5.1 ）

ISSN：

年卷期： 2024 年 13 卷 13 期

页码：

收录情况： SCI

摘要： Stout beer was selected as the research object to screen angiotensin-converting enzyme (ACE) inhibitory peptides. The peptide sequences of stout beer were identified using ultra-performance liquid chromatography-quadrupole-Orbitrap mass spectrometry with de novo, and 41 peptides were identified with high confidence. Peptide Ranker was used to score the biological activity and six peptides with a score >= 0.5 were screened to predict their potential ACE inhibitory (ACEI) activity. The toxicity, hydrophilicity, absorption, and excretion of these peptides were predicted. In addition, molecular docking between the peptides and ACE revealed a significant property of the peptide DLGGFFGFQR. Furthermore, molecular docking conformation and molecular dynamics simulation revealed that DLGGFFGFQR could be tightly bound to ACE through hydrogen bonding and hydrophobic interaction. Lastly, the ACEI activity of DLGGFFGFQR was confirmed using in vitro evaluation and the IC50 value was determined to be 24.45 mu M.

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