食品科学 ›› 2013, Vol. 34 ›› Issue (9): 19-23.doi: 10.7506/spkx1002-6630-201309005

• 基础研究 • 上一篇    下一篇

食物源血管紧张素转化酶抑制三肽的定量构效关系

陈季旺1,刘珊珊1,蔡广霞1,吴永宁1,2   

  1. 1.武汉工业学院食品科学与工程学院,湖北 武汉 430023;
    2.中国疾病预防控制中心营养与食品安全所,北京 100050
  • 收稿日期:2012-08-29 修回日期:2013-04-12 出版日期:2013-05-15 发布日期:2013-05-07
  • 通讯作者: 陈季旺 E-mail:jiwangchen@cn.yahoo.com
  • 基金资助:

    国家“863”计划项目(2010AA023003);湖北省教育厅优秀中青年人才项目(Q20091808)

Quantitative Structure Activity Relationship of Angiotensin Ⅰ-Converting Enzyme Inhibitory Tripeptides Derived from Food Proteins

CHEN Ji-wang1,LIU Shan-shan1,CAI Guang-xia1,WU Yong-ning1,2   

  1. 1. College of Food Science and Engineering, Wuhan Polytechnic University, Wuhan 430023, China;
    2. National Institute for Nutrition and Food Safety, Chinese Center for Disease Control and Prevention, Beijing 100050, China
  • Received:2012-08-29 Revised:2013-04-12 Online:2013-05-15 Published:2013-05-07
  • Contact: Chen Jiwang E-mail:jiwangchen@cn.yahoo.com

摘要:

收集近年来报道的血管紧张素转化酶(ACE)抑制三肽及其IC50值,建立三肽的氨基酸序列与ACE抑制活性的定量关系(QSAR)模型。以氨基酸侧链的疏水性、立体性质、电性参数为自变量,ACE抑制三肽的lg(IC50)为因变量, QSAR模型方程为:Y=1.952+0.1229X2+0.0924X3+0.0425X5+0.1777X7+0.136X8-0.0809X9-0.1763X10。模型显示较低疏水值、体积参数的氨基酸如Val、Leu和Ile倾向于处于N端第一位,较低疏水值、电荷参数的氨基酸如Lys和Arg倾向于第二位,较低疏水值和较高体积参数、电荷参数的氨基酸如Pro、Phe等倾向于第三位。利用该模型对新发现的三肽VNP、VWP、VAP的IC50值进行预测,3种三肽的实测值和预测值误差在0.06~0.23之间,均在模型样本误差范围内,证明该模型具备良好的预测能力。

关键词: 血管紧张素转化酶, 三肽, 定量构效关系

Abstract:

Based on published IC50 values, a quantitative structure activity relationship (QSAR) model indicating
the relationship between amino acid sequences and inhibitory activity was developed for angiotensin Ⅰ-converting
enzyme (ACE) inhibitory tripeptides derived from food proteins. The following QSAR model for IC50 versus
hydrophilicity and steric and electronic properties (X3) of amino acid side chains was developed: Y = 1.952 +
0.1229X2 + 0.0924X3 + 0.0425X5 + 0.1777X7 + 0.136X8-0.0809X9-0.1763X10. According to this model, amino
acids with low hydrophilicity and low steric parameters such as Val, Leu and Ile preferably existed at the first site
near the N terminus, those with low hydrophilicity and low charge parameters such as Lys and Arg at the second
site, and those with low hydrophilicity and high steric parameters such as Pro and Phe at the third site. In the
prediction of the tripeptides VNP, VWP and VAP for IC50, an error varying from 0.06 to 0.23 was obtained between
the experimental and predicted values, which was within the range of model samples. Thus, the described mode has
good prediction capability.

Key words: angiotensin Ⅰ-converting enzyme (ACE), tripeptide, quantitative structure activity relationship (QSAR)

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