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。
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.
出处
《食品科学》
EI
CAS
CSCD
北大核心
2013年第9期19-23,共5页
Food Science
基金
国家"863"计划项目(2010AA023003)
湖北省教育厅优秀中青年人才项目(Q20091808)
关键词
血管紧张素转化酶
三肽
定量构效关系
angiotensin Ⅰ-converting enzyme（ACE）
tripeptide
quantitative structure activity relationship（QSAR）
