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QSAR study on angiotensin-converting enzyme inhibitor oligopeptides based on a novel set of sequence information descriptors

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Abstract

A novel set of descriptors G-scale was derived from 457 physicochemical properties of the natural amino acids. The descriptors were then applied to study on quantitative structure-activity relationships (QSARs) of nine peptide datasets of angiotensin-converting enzyme inhibitor (ACE-inhibitor) oligopeptides (between dipeptides and decapeptides) by using partial least square (PLS) regression. The multiple correlation coefficients (R2) and leave one out cross validation values (Q2) of PLS models are better than or close to the results of references. The results show that the descriptors proposed here may be a useful structural expression method, and they may be hopefully used in biological activity study of ACE-inhibitor oligopeptides.

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Acknowledgments

This study was supported by the National Natural Science Foundation of China (No. 60873103), and supported by the Key Project of Natural Science Foundation of China (No. 30830090), Create new drugs national major projects (2009ZX09503-005), and the Foundation for the Author of National Excellent Doctoral Dissertation of P.R. China (200776).

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Authors and Affiliations

  1. College of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing, 400054, People’s Republic of China

    Xiaoyu Wang, Juan Wang, Yong Lin, Yuan Ding, Yuanqiang Wang & Zhihua Lin

  2. Institute of Respiratory Diseases, Xinqiao Hospital, Third Military Medical University, Chongqing, 400037, People’s Republic of China

    Xiaoming Cheng

Authors
  1. Xiaoyu Wang
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  2. Juan Wang
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  3. Yong Lin
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  4. Yuan Ding
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  5. Yuanqiang Wang
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  6. Xiaoming Cheng
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  7. Zhihua Lin
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Corresponding authors

Correspondence to Xiaoming Cheng or Zhihua Lin.

Electronic supplementary material

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Table S1

Matrix of physicochemical properties of natural amino acids (XLS 79 kb)

Table S2

The calculated vs observed biological activities of activies of ACE- inhibitory peptides (DOC 314 kb)

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Wang, X., Wang, J., Lin, Y. et al. QSAR study on angiotensin-converting enzyme inhibitor oligopeptides based on a novel set of sequence information descriptors. J Mol Model 17, 1599–1606 (2011). https://doi.org/10.1007/s00894-010-0862-x

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  • DOI: https://doi.org/10.1007/s00894-010-0862-x

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