Combined 3D-QSAR, Pharmacophore and Docking Studies on Benzenesulfonamide Derivatives as Potent 12-Lipoxygenase Inhibitors

Author(s): Chunhong An, Mao Shu, Xiaoli Zai, Beina Zhang, Jing Li, Zichao Chang, Yong Hu, Zhihua Lin

Journal Name: Letters in Drug Design & Discovery

Volume 14 , Issue 1 , 2017

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Graphical 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.

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Article Details

Year: 2017
Published on: 29 September, 2016
Page: [74 - 82]
Pages: 9
DOI: 10.2174/1570180813666160930100456
Price: $65

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