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2000
Volume 14, Issue 1
  • ISSN: 1570-1808
  • E-ISSN: 1875-628X

Abstract

Background: Lipoxygenases(LOXs) are a family of enzymes which catalyze the oxidation of unsaturated fatty acids. Objective: To quantitatively disclose the relationship between activity and structure of a series of 12- LOX inhibitors. Method: 3D-QSAR (three dimensions quantitative structure-activity relationship) studies based on COMFA(comparative molecular field analysis) and COMSIA(comparative molecular similarity indices analysis) and pharmacophore studies were performed. Results: 3D-QSAR results show that both CoMFA and CoMSIA models yielded well statistical significance respectively, with q2=0.708, r2=0.983, F=162.3, SEE=0.090 in CoMFA model and q2=0.735, r2=0.981, F=130.5, SEE=0.095 in CoMSIA model, four derivatives as potential 12-LOX inhibitors with high predicted bioactivities has been designed. Additionally, pharmacophore results suggested different group on the core parts of 12-LOX inhibitor might enhance the bioactivities.

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/content/journals/lddd/10.2174/1570180813666160930100456
2017-01-01
2025-06-01
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  • Article Type:
    Research Article
Keyword(s): 12-Lipoxygenase; 3D-QSAR; CoMFA; CoMSIA; docking; pharmacophore
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