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Int. J. Mol. Sci. 2013, 14(1), 807-817; doi:10.3390/ijms14010807

A Model of Interaction between Nicotinamide Adenine Dinucleotide Phosphate (NADPH) Oxidase and Apocynin Analogues by Docking Method

1
College of Pharmacy, Jinan University, Guangzhou 510632, China
2
College of Medicine, Jinan University, Guangzhou 510632, China
These authors contributed equally to this work.
*
Authors to whom correspondence should be addressed.
Received: 14 November 2012 / Revised: 11 December 2012 / Accepted: 24 December 2012 / Published: 4 January 2013
(This article belongs to the Section Molecular Recognition)
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Abstract

Some apocynin analogues have exhibited outstanding inhibition to NADPH oxidase. In this study, the key interactions between apocynin analogues and NADPH oxidase were analyzed by the docking method. The potential active site was first identified by the SiteID program combining with the key residue CYS378. Afterwards, the compounds in the training set were docked into NADPH oxidase (1K4U) under specific docking constraints to discuss the key interactions between ligands and the receptor. These key interactions were then validated by the consistence between the docking result and the experimental result of the test set. The result reveals that the Pi interaction between apocynin analogues and NADPH oxidase has a direct contribution to inhibition activities, except for H-bond formation and docking score. The key interactions might be valuable to discover and screen apocynin analogues as potent inhibitors of NADPH oxidase. View Full-Text
Keywords: NADPH oxidase; apocynin analogues; inhibitor; docking NADPH oxidase; apocynin analogues; inhibitor; docking
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MDPI and ACS Style

Jiang, J.; Kang, H.; Song, X.; Huang, S.; Li, S.; Xu, J. A Model of Interaction between Nicotinamide Adenine Dinucleotide Phosphate (NADPH) Oxidase and Apocynin Analogues by Docking Method. Int. J. Mol. Sci. 2013, 14, 807-817.

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