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Zeitschrift für Naturforschung C

A Journal of Biosciences

Editor-in-Chief: Seibel, Jürgen

Editorial Board: Aigner , Achim / Boland, Wilhelm / Bornscheuer, Uwe / Hoffmann, Klaus

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1865-7125
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Volume 70, Issue 3-4

Issues

Combined Autodock and comparative molecular field analysis study on predicting 5-lipoxygenase inhibitory activity of flavonoids isolated from Spatholobus suberectus Dunn

Shiyun Jiang
  • Corresponding author
  • Department of Biological and Chemical Engineering, Guangxi University of Science and Technology, Liuzhou 545006, P. R. China
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/ Kai Huang
  • Department of Biological and Chemical Engineering, Guangxi University of Science and Technology, Liuzhou 545006, P. R. China
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  • De Gruyter OnlineGoogle Scholar
/ Wen Liu
  • Department of Biological and Chemical Engineering, Guangxi University of Science and Technology, Liuzhou 545006, P. R. China
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/ Fengming Fu
  • Department of Biological and Chemical Engineering, Guangxi University of Science and Technology, Liuzhou 545006, P. R. China
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/ Jie Xu
  • Department of Biological and Chemical Engineering, Guangxi University of Science and Technology, Liuzhou 545006, P. R. China
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Published Online: 2015-05-29 | DOI: https://doi.org/10.1515/znc-2014-4110

Abstract

5-Lipoxygenase (5-LOX) plays a key role in the pathway of leukotriene biosynthesis. To predict the inhibitory activity of flavonoid inhibitors against 5-LOX from Spatholobus suberectus Dunn, Autodock 4.2 and comparative molecular field analysis (CoMFA) were employed. For the positive inhibitors (n=7), the value of the coefficient of determination (R2) between the binding free energy, calculated using Autodock 4.2, and the experimental pIC50 is 0.838. In the training set (n=21) of inhibitors against 5-LOX, the R2 of non-cross-validated partial least squares analysis between the actual and predicted pIC50 values, using the no-validation with the optimum number of components set to 6, is 0.997 (p=0.000). For the model generated by CoMFA, the contribution of electrostatic and steric factors are 0.522 and 0.478, respectively. Among the flavonoids of S. suberectus, liquiritigenin, catechin, butin, 3′,4′,7-trihydroxyflavone, plathymenin, and gallocatechin are the more potent inhibitors of 5-LOX based on the calculated binding free energy and the predicted pIC50 value.

Keywords: activity prediction; Autodock 4.2; CoMFA; LOX inhibitors

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About the article

Corresponding author: Shiyun Jiang, Department of Biological and Chemical Engineering, Guangxi University of Science and Technology, Liuzhou 545006, P. R. China, E-mail:


Received: 2014-06-16

Revised: 2015-04-24

Accepted: 2015-04-27

Published Online: 2015-05-29

Published in Print: 2015-03-01


Citation Information: Zeitschrift für Naturforschung C, Volume 70, Issue 3-4, Pages 103–113, ISSN (Online) 1865-7125, ISSN (Print) 0939-5075, DOI: https://doi.org/10.1515/znc-2014-4110.

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