Proteome-wide prediction of targets for aspirin: new insight into the molecular mechanism of aspirin.

ABSTRACT: Besides its anti-inflammatory, analgesic and anti-pyretic properties, aspirin is used for the prevention of cardiovascular disease and various types of cancer. The multiple activities of aspirin likely involve several molecular targets and pathways rather than a single target. Therefore, systematic identification of these targets of aspirin can help us understand the underlying mechanisms of the activities. In this study, we identified 23 putative targets of aspirin in the human proteome by using binding pocket similarity detecting tool combination with molecular docking, free energy calculation and pathway analysis. These targets have diverse folds and are derived from different protein family. However, they have similar aspirin-binding pockets. The binding free energy with aspirin for ne

SUBMITTER: Dai SX 

PROVIDER: S-EPMC4793309 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature