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.
Keywords: 12-Lipoxygenase, 3D-QSAR, CoMFA, CoMSIA, pharmacophore, docking.
Letters in Drug Design & Discovery
Title:Combined 3D-QSAR, Pharmacophore and Docking Studies on Benzenesulfonamide Derivatives as Potent 12-Lipoxygenase Inhibitors
Volume: 14 Issue: 1
Author(s): Chunhong An, Mao Shu, Xiaoli Zai, Beina Zhang, Jing Li, Zichao Chang, Yong Hu and Zhihua Lin
Affiliation:
Keywords: 12-Lipoxygenase, 3D-QSAR, CoMFA, CoMSIA, pharmacophore, docking.
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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Cite this article as:
An Chunhong, Shu Mao, Zai Xiaoli, Zhang Beina, Li Jing, Chang Zichao, Hu Yong and Lin Zhihua, Combined 3D-QSAR, Pharmacophore and Docking Studies on Benzenesulfonamide Derivatives as Potent 12-Lipoxygenase Inhibitors, Letters in Drug Design & Discovery 2017; 14 (1) . https://dx.doi.org/10.2174/1570180813666160930100456
DOI https://dx.doi.org/10.2174/1570180813666160930100456 |
Print ISSN 1570-1808 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-628X |
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