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

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.

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