Molecular Mechanism of Selective Binding of NMS-P118 to PARP-1 and PARP-2: A Computational Perspective

Molecular Mechanism of Selective Binding of NMS-P118 to PARP-1 and PARP-2: A Computational Perspective

The nuclear protein poly (ADP-ribose) polymerase-1 (PARP-1) inhibitors have been proven effective to potentiate both chemotherapeutic agents and radiotherapy. However, a major problem of most current PARP inhibitors is their lack of selectivity for PARP-1 and its closest isoform PARP-2. NMS-P118 is...

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Bibliographic Details
Main Authors: Ran Wang, Yalong Cong, Mengxin Li, Jinxiao Bao, Yifei Qi, John Z. H. Zhang
Format: Article
Language:English
Published: Frontiers Media S.A. 2020-04-01
Series:Frontiers in Molecular Biosciences
Subjects:
PARP
NMS-P118
selectivity
interaction entropy
binding free energy
alanine scanning
Online Access:https://www.frontiersin.org/article/10.3389/fmolb.2020.00050/full

Internet

https://www.frontiersin.org/article/10.3389/fmolb.2020.00050/full

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