The novel targets of DL-3-n-butylphthalide predicted by similarity ensemble approach in combination with molecular docking study.

ABSTRACT:

Background

DL-3-n-butylphthalide (NBP) is a drug for treating acute ischemic stroke, and may play a neuroprotective role by acting on multiple active targets. The aim of this study was to predict the target proteins of NBP in mammalian cells.

Methods

The similarity ensemble approach search tool (SEArch), one of the commonly used public bioinformatics tools for target prediction, was employed in the experiment. The molecular docking of NBP to target proteins was performed by using the three-dimensional (3-D) crystal structure, substrate free. The software AutoDock Vina was used for all dockings. The binding targets of NBP were illustrated as 3-D and 2-D diagrams.

Results

Firstly, the results showed that NBP bounded to the same binding site on NAD(P)H quinone oxidoreduc

SUBMITTER: Wang Y 

PROVIDER: S-EPMC5682405 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature