化学学报 ›› 2012, Vol. 70 ›› Issue (01): 83-91.DOI: 10.6023/A1107012 上一篇    下一篇

研究论文

基于氨基酸描述符SVHEHS的ACE抑制肽QSAR研究

刘静a,b, 管骁c, 彭剑秋c   

  1. a. 江南大学食品科学与技术国家重点实验室, 无锡 214122;
    b. 上海海事大学信息工程学院, 上海 201306;
    c. 上海理工大学医疗器械与食品学院, 上海 200093
  • 收稿日期:2011-07-01 修回日期:2011-08-23 出版日期:2012-01-14 发布日期:2012-02-25
  • 通讯作者: 管骁 E-mail:gnxo790521@yahoo.com.cn
  • 基金资助:

    国家自然科学基金(No.31101348)、上海市晨光计划项目(Nos.2008CG55,2009CG50)和江南大学食品科学与技术国家重点实验室开放课题资助课题(No.SKLF-KF-201106)资助项目.

QSAR Study on ACE Inhibitory Peptides Based on Amino Acids Descriptor SHVHES

Liu Jinga,b, Guan Xiaoc, Peng Jianqiuc   

  1. a. State Key Laboratory of Food Science and Technology, Jiangnan University, Wuxi 214122;
    b. College of Information Engineering, Shanghai Maritime University, Shanghai 201306;
    c. School of Medical Instrument and Food Engineering, University of Shanghai for Science and Technology, Shanghai 200093
  • Received:2011-07-01 Revised:2011-08-23 Online:2012-01-14 Published:2012-02-25
  • Supported by:

    Project supported by the National Natural Science Foundation of China(No.31101348),Shanghai Chenguang Program(Nos.2008CG55,2009CG50)and the Open Project Program of State Key Laboratory of Food Science and Technology,Jiangnan University(No.SKLF-KF-201106).

收集20种天然氨基酸的457种理化性质,按照疏水、电性特征、氢键贡献和立体特征分类后,对它们分别进行主成分分析(Principal component analysis,PCA),得到一个新的氨基酸残基结构描述符SVHEHS.用该描述符分别对血管紧张素转化酶(AngiotensinⅠconverting enzyme,ACE)抑制二肽、三肽、四肽进行序列表征,并用来与生物活性建立偏最小二乘(Partial least square regression,PLS)模型.ACE抑制二肽、三肽、四肽模型的相关系数、交叉验证相关系数、 均方根误差、外部验证相关系数分别为0.607,0.507,0.587,0.783;0.852,0.813,0.232,0.839;1,1,0,0.935.由此说明,采用SVHEHS描述符建立的PLS模型拟合、预测能力均较好,可用于血管紧张素转化酶抑制肽的定量构效关系研究.

关键词: 氨基酸描述符, 血管紧张素转化酶抑制肽, 偏最小二乘, 定量构效关系

457 physicochemical properties indexes of 20 natural amino acids were collected and classified according to hydrophobic,electronic properties,hydrogen bonds contributions and steric properties.The new amino acid structure descriptor SVHEHS was obtained through principal component analysis of four panels of variables.The descriptor was used to characterize the structures of ACE inhibitory dipeptides, tripeptides and tetrapeptides,and partial least square regression (PLS) models with biological activities were achieved.The correlative coefficient (R2),the cross-validation correlative coefficient(QLOO2),root mean square error(RMSE)and external validation correlative coefficient (Qext2) of three models were 0.607, 0.507,0.587,0.783;0.852,0.813,0.232,0.839;and 1,1,0,0.935,respectively.The results showed that the PLS models constructed by this descriptor had good fitting and predictive abilities,and could be used for quantitative structure activity relationship(QSAR)research of ACE inhibitory peptides.

Key words: amino acids descriptor, angiotensinⅠconverting enzyme-inhibitory peptide, partial least square regression, quantitative structure-activity relationship