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Importance of protein flexibility on molecular recognition: modeling binding mechanisms of aminopyrazine inhibitors to Nek2.

author

Tailong Lei

Shan Chang

published in: Physical Chemistry Chemical Physics

date of publication: 2018-02-01

language: English

Cites articles 72

Date

Title

Authors

2017-01-19

Hepatoma cell functions modulated by NEK2 are associated with liver cancer progression

Hsiao-Chi Chuang
2016-08-09

Increased NEK2 in hepatocellular carcinoma promotes cancer progression and drug resistance by promoting PP1/Akt and Wnt activation.
2016-06-18

Nek2 siRNA therapy using a portal venous port-catheter system for liver metastasis in pancreatic cancer
2015-08-29

Overexpression of NIMA-related kinase 2 is associated with progression and poor prognosis of prostate cancer
2015-02-01

Importance of protein flexibility in ranking inhibitor affinities: modeling the binding mechanisms of piperidine carboxamides as Type I1/2 ALK inhibitors

Tingjun Hou
2015-06-16

Using Hierarchical Virtual Screening To Combat Drug Resistance of the HIV-1 Protease

Tingjun Hou, Wei Wang
2014-07-16

Overexpression of the Nek2 kinase in colorectal cancer correlates with beta-catenin relocalization and shortened cancer-specific survival

Andrew M Fry
2014-05-07

Discovery of 4-aryl-N-arylcarbonyl-2-aminothiazoles as Hec1/Nek2 inhibitors. Part I: optimization of in vitro potencies and pharmacokinetic properties
2014-09-10

Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring.

Tingjun Hou
2014-07

P-loop conformation governed crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscape

Junmei Wang, Youyong Li, Tingjun Hou, Huiyong Sun
2014-08-01

Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set.

Youyong Li, Tingjun Hou, Huiyong Sun
2014-12-19

Exploring the binding mechanisms of MIF to CXCR2 using theoretical approaches

Tingjun Hou
2014-04-23

Discovery of novel inhibitors targeting the macrophage migration inhibitory factor via structure-based virtual screening and bioassays

Tingjun Hou
2014-11-01

Computational study on the interaction between CCR5 and HIV-1 entry inhibitor maraviroc: insight from accelerated molecular dynamics simulation and free energy calculation

Qifeng Bai
2014-08-01

Exploring the mechanism how Marburg virus VP35 recognizes and binds dsRNA by molecular dynamics simulations and free energy calculations

Ying-Lu Cui
2014-09-29

Assessing an ensemble docking-based virtual screening strategy for kinase targets by considering protein flexibility.

Tingjun Hou
2013-05-27

Role of Nek2 on centrosome duplication and aneuploidy in breast cancer cells

Paola Cappello, Paul C. Boutros, Bruce Youngson, Susan J. Done
2013-09-18

Up-regulation of NEK2 by microRNA-128 methylation is associated with poor prognosis in colorectal cancer

Masaki Mori, Yuichiro Doki, Hidetoshi Eguchi, Hirofumi Yamamoto, Genta Sawada, Junji Kurashige, Tae Matsumura, Ryutaro Uchi, Hiroki Ueo, Tomoya Sudo, Keishi Sugimachi, Koshi Mimori
2013-01-01

NEK2 induces drug resistance mainly through activation of efflux drug pumps and is associated with poor prognosis in myeloma and other cancers

David J. Bearss, Maurizio Zangari
2013-06-11

Cdk4 and nek2 signal binucleation and centrosome amplification in a her2+ breast cancer model
2013-03-01

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
2013-07-08

Assessing the performance of MM/PBSA and MM/GBSA methods. 3. The impact of force fields and ligand charge models

Youyong Li, Junmei Wang, Tingjun Hou, Huiyong Sun
2013-09-19

Insights into susceptibility of antiviral drugs against the E119G mutant of 2009 influenza A (H1N1) neuraminidase by molecular dynamics simulations and free energy calculations

Youyong Li, Tingjun Hou
2013-04-03

Molecular principle of topotecan resistance by topoisomerase I mutations through molecular modeling approaches

Youyong Li, Tingjun Hou, Huiyong Sun
2013-01-23

Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations

Youyong Li, Tingjun Hou, Mingyun Shen, Shunye Zhou
2013-08-29

Insight into crizotinib resistance mechanisms caused by three mutations in ALK tyrosine kinase using free energy calculation approaches.

Youyong Li, Tingjun Hou, Huiyong Sun
2013-09-24

Development and evaluation of an integrated virtual screening strategy by combining molecular docking and pharmacophore searching based on multiple protein structures

Youyong Li, Tingjun Hou, Huiyong Sun
2013-06-26

Modeling compound-target interaction network of traditional Chinese medicines for type II diabetes mellitus: insight for polypharmacology and drug design

Junmei Wang, Youyong Li, Tingjun Hou
2012-10-01

Cell cycle regulation by the NEK family of protein kinases

Sarah R Sabir, Laura O'Regan, Richard Bayliss, Andrew M Fry
2012-04-12

Design of Potent and Selective Hybrid Inhibitors of the Mitotic Kinase Nek2: Structure–Activity Relationship, Structural Biology, and Cellular Activity

Richard Bayliss
2012-06-12

Understanding the drug resistance mechanism of hepatitis C virus NS3/4A to ITMN-191 due to R155K, A156V, D168A/E mutations: a computational study

Weiwei Xue
2012-04-09

Characterization of domain-peptide interaction interface: prediction of SH3 domain-mediated protein-protein interaction network in yeast by generic structure-based models

Youyong Li, Tingjun Hou, Wei Wang

Article - wd:Q47225930

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