Precise design of highly isoform-selective p21-activated kinase 4 inhibitors: computational insights into the selectivity mechanism through molecular dynamics simulation and binding free energy calculation

Design, synthesis, structure-activity relationships study and X-ray crystallography of 3-substituted-indolin-2-one-5-carboxamide derivatives as PAK4 inhibitors

(2018) Jing Guo et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

In silico insight into voltage-gated sodium channel 1.7 inhibition for anti-pain drug discovery

(2018) Mingxing Wang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Visualization and analysis of non-covalent contacts using the Protein Contacts Atlas

(2018) Melis Kayikci et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Visualization and analysis of non-covalent contacts using the Protein Contacts Atlas

(2018) Melis Kayikci et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Identification of novel PI3Kδ inhibitors by docking, ADMET prediction and molecular dynamics simulations

(2018) Ya-Ya Liu et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Development of 2, 4-diaminoquinazoline derivatives as potent PAK4 inhibitors by the core refinement strategy

(2017) Chenzhou Hao et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors

(2017) Chenzhou Hao et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chemically Diverse Group I p21-Activated Kinase (PAK) Inhibitors Impart Acute Cardiovascular Toxicity with a Narrow Therapeutic Window

(2016) Joachim Rudolph et al.   JOURNAL OF MEDICINAL CHEMISTRY

Inhibitor design against JNK1 through e-pharmacophore modeling docking and molecular dynamics simulations

(2016) Sudheer Kumar Katari et al.   JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION

(−)-β-hydrastine suppresses the proliferation and invasion of human lung adenocarcinoma cells by inhibiting PAK4 kinase activity

(2016) BINGYU GUO et al.   ONCOLOGY REPORTS

Advances in the 1-phenanthryl-tetrahydroisoquinoline series of PAK4 inhibitors: potent agents restrain tumor cell growth and invasion

(2016) Chenzhou Hao et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Therapeutic Potential of Targeting PAK Signaling

(2015) William Senapedis et al.   Anti-Cancer Agents in Medicinal Chemistry

Structure-Guided Design of Group I Selective p21-Activated Kinase Inhibitors

(2015) James J. Crawford et al.   JOURNAL OF MEDICINAL CHEMISTRY

Pyrazolo[3,4-d]pyrimidines as novel inhibitors of O-acetyl-l-serine sulfhydrylase of Entamoeba histolytica: an in silico study

(2015) Umesh Yadava et al.   JOURNAL OF MOLECULAR MODELING

Design, synthesis and biological evaluation of 1-phenanthryl-tetrahydroisoquinoline derivatives as novel p21-activated kinase 4 (PAK4) inhibitors

(2015) Shuai Song et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Structure-based virtual screening and ADME/T-based profiling for low molecular weight chemical starting points as p21-activated kinase 4 inhibitors

(2015) Ruijuan Li et al.   RSC Advances

In silico approach to support that p-nitrophenol monooxygenase from Arthrobacter sp. strain JS443 catalyzes the initial two sequential monooxygenations

(2015) Monika Kallubai et al.   Interdisciplinary Sciences-Computational Life Sciences

Computational Insight into p21-Activated Kinase 4 Inhibition: A Combined Ligand- and Structure-Based Approach

(2014) Rui-Juan Li et al.   ChemMedChem

Molecular Pathways: Targeting the Kinase Effectors of RHO-Family GTPases

(2014) T. Y. Prudnikova et al.   CLINICAL CANCER RESEARCH

Stabilization of Microtubules by Taxane Diterpenoids: Insight from Docking and MD simulations

(2014) Umesh Yadava et al.   JOURNAL OF BIOLOGICAL PHYSICS

Molecular simulation of N-acetylneuraminic acid analogs and molecular dynamics studies of cholera toxin-Neu5Gc complex

(2014) J. Jino Blessy et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Back Pocket Flexibility Provides Group II p21-Activated Kinase (PAK) Selectivity for Type I 1/2 Kinase Inhibitors

(2014) Steven T. Staben et al.   JOURNAL OF MEDICINAL CHEMISTRY

Inhibitors of p21-Activated Kinases (PAKs)

(2014) Joachim Rudolph et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-based functional site recognition for p21-activated kinase 4

(2013) Jian Wang et al.   ARCHIVES OF PHARMACAL RESEARCH

MMGBSA As a Tool To Understand the Binding Affinities of Filamin–Peptide Interactions

(2013) Mikko Ylilauri et al.   Journal of Chemical Information and Modeling

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

PAK4 kinase-mediated SCG10 phosphorylation involved in gastric cancer metastasis

(2013) Q Guo et al.   ONCOGENE

LCH-7749944, a novel and potent p21-activated kinase 4 inhibitor, suppresses proliferation and invasion in human gastric cancer cells

(2011) Jian Zhang et al.   CANCER LETTERS

Adaptive stochastic methods for sampling driven molecular systems

(2011) Andrew Jones et al.   JOURNAL OF CHEMICAL PHYSICS

Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease

(2011) Kh. Dhanachandra Singh et al.   JOURNAL OF MOLECULAR MODELING

Prediction of Potency of Protease Inhibitors Using Free Energy Simulations with Polarizable Quantum Mechanics-Based Ligand Charges and a Hybrid Water Model

(2009) Debananda Das et al.   Journal of Chemical Information and Modeling

Pharmacophore identification of PAK4 inhibitors

(2009) Jian Wang et al.   MOLECULAR SIMULATION

The structural basis of protein acetylation by the p300/CBP transcriptional coactivator

(2008) Xin Liu et al.   NATURE