α-乳白蛋白源ACE抑制肽快速筛选及验证

doi:10.7506/spkx1002-6630-20201012-094

食品科学 ›› 2021, Vol. 42 ›› Issue (24): 100-107.doi: 10.7506/spkx1002-6630-20201012-094

• 生物工程 • 上一篇

α-乳白蛋白源ACE抑制肽快速筛选及验证

侯成杰，聂彩清，王彦茜，艾连中，夏永军，张汇，谢凡，王光强

（上海理工大学医疗器械与食品学院，上海 200093）

发布日期:2021-12-30
基金资助:
“十三五”国家重点研发计划重点专项（2018YFD0501600）；上海市科技兴农项目（2019-02-08-00-07-F01152）

Rapid Screening and Verification of α-Lactalbumin-Derived ACE Inhibitory Peptides

HOU Chengjie, NIE Caiqing, WANG Yanqian, AI Lianzhong, XIA Yongjun, ZHANG Hui, XIE Fan, WANG Guangqiang

(School of Medical Instrument and?Food Engineering, University of Shanghai for?Science and Technology, Shanghai 200093, China)

Published:2021-12-30

摘要/Abstract

摘要： 采用生物信息学手段，利用在线工具对α-乳白蛋白进行虚拟酶解，通过对活性肽的活性、毒性及理化性质进行预测，并结合分子对接的方法实现快速精准筛选新的血管紧张素转化酶（angiotensin I-converting enzyme，ACE）抑制肽Pro-Glu-Trp（PEW）。通过固相合成法制备出活性肽PEW进行体外活性验证，其半抑制浓度（IC50）为3?130?μmol/L。全柔性分子对接模拟结果表明，PEW与ACE活性口袋S1相互作用可能是其具有ACE抑制活性的主要原因，氢键、疏水作用力、静电力是维持两者结合的主要作用力。与传统方法相比，本研究可以快速高效地筛选出ACE抑制肽，为食源性活性肽的快速筛选提供了新思路。

关键词: 虚拟筛选；分子对接；ACE抑制肽；α-乳白蛋白

Abstract: In our present study, virtual enzymatic hydrolysis of α-lactalbumin was investigated using online bioinformatic tools. The activity, toxicity, and physicochemical properties of the resulting bioactive peptides were predicted. A novel angiotensin I-converting enzyme (ACE) inhibitory peptide, Pro-Glu-Trp (PEW), was selected by molecular docking. PEW was synthesized by the solid phase method and its activity was verified in vitro, showing a half-maximal inhibitory concentration (IC50) value of 3 130 μmol/L. The molecular docking simulation results showed that the interaction between PEW and ACE’s active-site pocket S1 may be the major reason for its ACE inhibitory activity. Hydrogen bonding, hydrophobic force, and electrostatic force were the major forces maintaining their mutual binding. Compared with traditional methods, the protocol presented in this study could quickly and efficiently screen ACE inhibitory peptides, which may provide a new idea for the rapid screening of food-derived bioactive peptides.

Key words: virtual screening; molecular docking; angiotensin I-converting enzyme inhibitory peptide; α-lactalbumin

中图分类号:

TS209

侯成杰，聂彩清，王彦茜，艾连中，夏永军，张汇，谢凡，王光强. α-乳白蛋白源ACE抑制肽快速筛选及验证[J]. 食品科学, 2021, 42(24): 100-107.

HOU Chengjie, NIE Caiqing, WANG Yanqian, AI Lianzhong, XIA Yongjun, ZHANG Hui, XIE Fan, WANG Guangqiang. Rapid Screening and Verification of α-Lactalbumin-Derived ACE Inhibitory Peptides[J]. FOOD SCIENCE, 2021, 42(24): 100-107.

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α-乳白蛋白源ACE抑制肽快速筛选及验证

Rapid Screening and Verification of α-Lactalbumin-Derived ACE Inhibitory Peptides

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