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Free energy calculation provides insight into the action mechanism of selective PARP-1 inhibitor.

Journal of molecular modeling - 1 Apr 2016

Cao Ran

Abstract excerpt

Selective poly (ADP-ribose) polymerase (PARP)-1 inhibitor represents promising therapy against cancers with a good balance between efficacy and safety. Owing to the conserved structure between PARP-1 and PARP-2, most of the clinical and experimental drugs show equivalent inhibition against both targets. Most recently, it's disclosed a highly selective PARP-1 inhibitor (NMS-P118) with promising pharmacokinetic...

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PMID: 26969680
DOI: 10.1007/s00894-016-2952-x

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NMS

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