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PLoS Comput Biol. 2010 Nov 18;6(11):e1001001. doi: 10.1371/journal.pcbi.1001001.

A computational approach to analyze the mechanism of action of the kinase inhibitor bafetinib.

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1
Research Center for Molecular Medicine of the Austrian Academy of Science, Vienna, Austria.

Abstract

Prediction of drug action in human cells is a major challenge in biomedical research. Additionally, there is strong interest in finding new applications for approved drugs and identifying potential side effects. We present a computational strategy to predict mechanisms, risks and potential new domains of drug treatment on the basis of target profiles acquired through chemical proteomics. Functional protein-protein interaction networks that share one biological function are constructed and their crosstalk with the drug is scored regarding function disruption. We apply this procedure to the target profile of the second-generation BCR-ABL inhibitor bafetinib which is in development for the treatment of imatinib-resistant chronic myeloid leukemia. Beside the well known effect on apoptosis, we propose potential treatment of lung cancer and IGF1R expressing blast crisis.

PMID:
21124949
PMCID:
PMC2987840
DOI:
10.1371/journal.pcbi.1001001
[Indexed for MEDLINE]
Free PMC Article
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