A model of interaction between nicotinamide adenine dinucleotide phosphate (NADPH) oxidase and apocynin analogues by docking method.
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.
College of Pharmacy, Jinan University, Guangzhou 510632, China. tlisha@jnu.edu.cn.
Jie
J
Jiang
Hongjun
H
Kang
Xiaoliang
X
Song
Sichao
S
Huang
Sha
S
Li
Jun
J
Xu
D000098:Acetophenones / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology; D000818:Animals; D001665:Binding Sites; D020134:Catalytic Domain; D002460:Cell Line; D002470:Cell Survival / Q000187:drug effects; D004305:Dose-Response Relationship, Drug; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology; D006860:Hydrogen Bonding; D008070:Lipopolysaccharides / Q000494:pharmacology; D008264:Macrophages / Q000187:drug effects / Q000378:metabolism; D051379:Mice; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D019255:NADPH Oxidases / Q000037:antagonists & inhibitors / Q000737:chemistry* / Q000378:metabolism; D011485:Protein Binding
D000098:Acetophenones; D004791:Enzyme Inhibitors; D008070:Lipopolysaccharides; C056165:acetovanillone; D019255:NADPH Oxidases