Molecular dynamics simulation and QM/MM calculation reveal the selectivity mechanism of type I 1/2 kinase inhibitors: the effect of intramolecular H-bonds and conformational restriction for improved selectivity-Reference-Cited by-同舟云学术

Molecular dynamics simulation and QM/MM calculation reveal the selectivity mechanism of type I 1/2 kinase inhibitors: the effect of intramolecular H-bonds and conformational restriction for improved selectivity

Published:2019 Issue:43 Volume:21 Page:24147-24164
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Wang Hanxun¹²³⁴^ORCID,Gao Zisen¹²³⁴^ORCID,Song Peilu¹²³⁴,Hu Baichun¹²³⁴^ORCID,Wang Jian¹²³⁴^ORCID,Cheng Maosheng¹²³⁴^ORCID

Affiliation:

1. Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education

2. Shenyang Pharmaceutical University

3. Shenyang 110016

4. People's Republic of China

Abstract

Multi-selectivity mechanisms of propynol inhibitors against NIK or PAK4 were reviewed using molecular dynamics, DFT and other atomistic simulations.

Funder

Natural Science Foundation of Liaoning Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP04353E

Reference50 articles.

1. PAK signalling during the development and progression of cancer

2. A brain serine/threonine protein kinase activated by Cdc42 and Rac1

3. Requirement for PAK4 in the Anchorage-independent Growth of Human Cancer Cell Lines

4. Systems-wide Analysis of K-Ras, Cdc42, and PAK4 Signaling by Quantitative Phosphoproteomics

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