Unraveling the allosteric inhibition mechanism of PARP-1 CAT and the D766/770A mutation effects via Gaussian accelerated molecular dynamics and Markov state model-Reference-Cited by-同舟云学术

Unraveling the allosteric inhibition mechanism of PARP-1 CAT and the D766/770A mutation effects via Gaussian accelerated molecular dynamics and Markov state model

Published:2024-01 Issue: Volume:168 Page:107682
ISSN:0010-4825
Container-title:Computers in Biology and Medicine
language:en
Short-container-title:Computers in Biology and Medicine

Author:

Wang Qianqian^ORCID,Zhang Mingyu,Li Aohan,Yao Xiaojun,Chen Yingqing

Funder

National Natural Science Foundation of China

Liaoning Province Doctoral Start-up Foundation

Publisher

Elsevier BV

Subject

Health Informatics,Computer Science Applications

Reference53 articles.

1. Poly (ADP-ribose) polymerase (PARP) and PARP inhibitors: mechanisms of action and role in cardiovascular disorders;Henning;Cardiovasc. Toxicol.,2018

2. Current overview on the usage of poly (ADP-ribose) polymerase (PARP) inhibitors in treating cancer;Murahari;Clin Cancer Drugs,2014

3. The ups and downs of Poly (ADP-ribose) Polymerase-1 inhibitors in cancer therapy-Current progress and future direction;Zhao;Eur. J. Med. Chem.,2020

4. PARPs and ADP-ribosylation: recent advances linking molecular functions to biological outcomes;Gupte;Genes Dev.,2017

5. Investigating the allosteric reverse signalling of PARP inhibitors with microsecond molecular dynamic simulations and fluorescence anisotropy;Marchand;Biochim. Biophys. Acta, Proteins Proteomics,2014

Cited by 1 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Identification of mIDH1 R132C/S280F Inhibitors from Natural Products by Integrated Molecular Docking, Pharmacophore Modeling and Molecular Dynamics Simulations;Pharmaceuticals;2024-03-05