摘要
为了筛选得到效果更优良的ACE抑制肽,选取能被消化道直接吸收的二肽和三肽为研究对象,采用3-z标度和5-z标度分别对168个二肽和147个三肽数据集进行了定量构效关系研究。经主成分分析和多元线性回归获得的4个模型都具有良好的可靠性和预测能力,训练集的回归系数R2分别为0.591(二肽3-z模型)、0.618(二肽5-z模型)、0.545(三肽3-z模型)、0.557(三肽5-z模型),测试集的回归系数R2分别为0.587(二肽3-z模型)、0.650(二肽5-z模型)、0.238(三肽3-z模型)、0.191(三肽5-z模型)。实验结果表明5-z标度结果优于3-z标度结果,经分析C端氨基酸侧链具有大体积基团或疏水基团的二肽具有较高的ACE抑制活性。对于三肽而言C端为芳香族氨基酸,N端为疏水氨基酸的三肽具有较高的ACE抑制活性。计算机辅助分子设计的方法为功能食品的开发和创新提供了一种新的手段。
In order to screen better ACE inhibitory peptides for hypertension preventing, quantitative structure activity relationship（ QSAR） analysis had performed for a set of di-, tri-peptides,which can be absorbed directly by gastrointestinal tract, using principal component analysis（PCA） and multiple linear regression analysis（MLR）. The databases consisting of 168 dipeptides and 147 tripeptides were divided into two set respectively,the training sets and the test sets.Four models were built based on the data sets using 3-z scale and 5-z scale method.All of the models had good reliability and predictive ability.The regression coefficients（ R2 ） of training set were 0.591 for 3-z model of dipeptides,0.618 for 5-z model of dipeptides,O.545 for 3-z model of tripeptides,0.557 for 5-z model of tripeptides.The regression coefficients （ R2 ） of test set were 0.587 for 3- z model of dipeptides, 0.650 for 5- z model of dipeptides,O.238 for 3-z model of tripeptides,O.191 for 5-z model for tripeptides.The results of 3-z model were similar with that of 5-z model,and 5-z model was better than 3-z model.Amino acid residues with bulky side chains as well as hydrophobic side chains were preferred for dipeptides. For tripeptides, the most favorable residues for the carboxyl terminus were aromatic amino acids,and hydrophobic amino acids were preferred for the amino terminus. Molecular modeling provided a useful way for rational design of antihypertensive and other peptides that being used as functional food ingredients.
出处
《食品工业科技》
CAS
CSCD
北大核心
2013年第17期91-97,102,共8页
Science and Technology of Food Industry
基金
广东省自然科学基金(9151064201000005)
作者简介
穆洪涛（1981-），男，博士，研究方向：食品质量与安全。
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