An integrated strategy for identifying new targets and inferring the mechanism of action: taking rhein as an example.

ABSTRACT:

Background

Target identification is necessary for the comprehensive inference of the mechanism of action of a compound. The application of computational methods to predict the targets of bioactive compounds saves cost and time in drug research and development. Therefore, we designed an integrated strategy consisting of ligand-protein docking, network analysis, enrichment analysis, and an experimental surface plasmon resonance (SPR) method to identify and validate new targets, and then used enriched pathways to elucidate the underlying pharmacological mechanisms. Here, we used rhein, a compound with various pharmacological activities, as an example to find some of its previously unknown targets and to determine its pharmacological activity.

Results

A total of nine candidate t

SUBMITTER: Sun H 

PROVIDER: S-EPMC6127921 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature