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Acta Chimica Sinica >

2012 , Vol. 70 >Issue 01: 83 - 91

DOI: https://doi.org/10.6023/A1107012

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

  • LIU Jing ,
  • GUAN Xiao ,
  • PENG Jian-Qiu
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  • 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 date: 2011-07-01

  Revised date: 2011-08-23

  Online 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).

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Abstract

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

Cite this article

LIU Jing , GUAN Xiao , PENG Jian-Qiu . QSAR Study on ACE Inhibitory Peptides Based on Amino Acids Descriptor SHVHES[J]. Acta Chimica Sinica, 2012 , 70(01) : 83 -91 . DOI: 10.6023/A1107012

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