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Journal of Biochemistry 2006 139(4):715-723; doi:10.1093/jb/mvj084
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© 2006 The Japanese Biochemical Society.

Regular Paper

Binding Investigation of Human 5-Lipoxygenase with Its Inhibitors by SPR Technology Correlating with Molecular Docking Simulation

Li Du1,*, Zhenshan Zhang1,*, Xiaomin Luo1, Kaixian Chen1, Xu Shen1,2,{dagger} and Hualiang Jiang1,2,{dagger}

1 Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, Graduate School of the Chinese Academy of Sciences, Chinese Academy of Sciences, Shanghai 201203, China; and 2 School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China

{dagger} To whom correspondence should be addressed. Tel/Fax: +86-21-50806918, E-mail: xshen{at}mail.shcnc.ac.cn (X. Shen); hljiang@mail.shcnc.ac.cn (H. Jiang).

The binding features of a series of 5-lipoxygenase (5-LOX) inhibitors (caffeic acid, NDGA, AA-861, CDC, esculetin, gossypol and phenidone) to human 5-LOX have been studied by using surface plasmon resonance biosensor (SPR) technology based Biacore 3000 and molecular docking simulation analyses. The SPR results showed that the equilibrium dissociation constant (KD) values evaluated by Biacore 3000 for the inhibitors showed a good correlation with its reported IC50, suggesting that SPR technology might be applicable as a direct assay method in screening new 5-LOX inhibitors at an early stage. In addition, the 3D structural model of 5-LOX was generated according to the crystal structure of rabbit reticulocyte 15-lipoxygenase, and the molecular docking simulation analyses revealed that the predicted binding free energies for the inhibitors correlated well with the KD values measured by SPR assay, which implies the correctness of the constructed 3D structural model of 5-LOX. This current work has potential for application in structure-based 5-LOX inhibitor discovery.

* These two authors contributed equally.


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