Can structural features of kinase receptors provide clues on selectivity and inhibition? A molecular modeling study.

ABSTRACT: Cancer is a complex disease resulting from the uncontrolled proliferation of cell signaling events. Protein kinases have been identified as central molecules that participate overwhelmingly in oncogenic events, thus becoming key targets for anticancer drugs. A majority of studies converged on the idea that ligand-binding pockets of kinases retain clues to the inhibiting abilities and cross-reacting tendencies of inhibitor drugs. Even though these ideas are critical for drug discovery, validating them using experiments is not only difficult, but also in some cases infeasible. To overcome these limitations and to test these ideas at the molecular level, we present here the results of receptor-focused in-silico docking of nine marketed drugs to 19 different wild-type and mutated kinases chose

SUBMITTER: Ravichandran S 

PROVIDER: S-EPMC4361267 | biostudies-literature | 2015 Apr

REPOSITORIES: biostudies-literature