Virtual screening, activity evaluation, and stability of pancreatic lipase inhibitors in the gastrointestinal degradation of nattokinase

文献类型： 外文期刊

第一作者： Yang, Lina

作者： Yang, Lina;Xie, Mengxi;Shi, Taiyuan;Yang, Lina;Cao, Shufang;Yang, Lina;Shi, Taiyuan

作者机构：

关键词： Nattokinase; Pancreatic lipase; Virtual screening; Molecular docking; Molecular dynamics

期刊名称：HELIYON （ 影响因子：4.0； 五年影响因子：4.1 ）

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年卷期： 2024 年 10 卷 2 期

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收录情况： SCI

摘要： Nattokinase is an alkaline serine protease secreted by natto during fermentation. Despite its good thrombolytic effect, it is intolerant to gastrointestinal conditions and is easily digested and degraded into polypeptides, oligopeptides, and amino acids. However, whether these peptides inhibit fat-digesting enzymes and other biological activities remains unknown. To explore the bioactivity of peptides produced through nattokinase degradation, nattokinase was subjected to simulated digestion in the gastrointestinal tract, and 41 small peptides were obtained through the enzymolysis of gastric enzymes, pancreases, and chymotrypsin. Four pancreatic lipase (PL) inhibitory peptides (SW, ASF, GAY, and PGGTY) were selected based on their activity scores, water solubility, and toxicity predictions. The molecular docking results revealed that hydrogen bonds and electrostatic interactions were the main forces for inhibiting PL activity. The results of enzyme activity verification revealed that all four peptides inhibited PL activity. Among them, GAY exhibited the strongest inhibitory effect, with an inhibitory rate of 10.93 % at a concentration of 1 mg/mL. Molecular dynamics simulations confirmed that the GAY-1ETH complex demonstrated good stability. Natto foods containing nattokinase own the activity of inhibiting fatdigesting enzymes and show antiobesity potentials.

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