In silico studies on p21-activated kinase 4 inhibitors: comprehensive application of 3D-QSAR analysis, molecular docking, molecular dynamics simulations and MM-GBSA calculation

Computational investigations of gram-negative bacteria phosphopantetheine adenylyltransferase inhibitors using 3D-QSAR, molecular docking and molecular dynamic simulations

(2019) Ying Wang et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Strategy and validation of a structure-based method for the discovery of selective inhibitors of PAK isoforms and the evaluation of their anti-cancer activity

(2019) Pei-Lu Song et al.   BIOORGANIC CHEMISTRY

Computational investigation of TGF-β receptor inhibitors for treatment of idiopathic pulmonary fibrosis: Field-based QSAR model and molecular dynamics simulation

(2018) Wei Li et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

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

Discovery of 2-(4-Substituted-piperidin/piperazine-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-quinazoline-2,4-diamines as PAK4 Inhibitors with Potent A549 Cell Proliferation, Migration, and Invasion Inhibition Activity

(2018) Tianxiao Wu et al.   MOLECULES

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

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

ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database

(2018) Jie Dong et al.   Journal of Cheminformatics

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

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

Global cancer statistics 2018: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries

(2018) Freddie Bray et al.   CA-A CANCER JOURNAL FOR CLINICIANS

Computational investigation of binding mechanism of substituted pyrazinones targeting corticotropin releasing factor-1 receptor deliberated for anti-depressant drug design

(2018) Shashank Shekhar Mishra et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

3D-QSAR and Docking studies on Ursolic acid derivatives for Anticancer activity based on Bladder cell line T24 targeting NF-kB pathway inhibition

(2018) Deepika Yadav et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

In silico studies on potential TNKS inhibitors: a combination of pharmacophore and 3D-QSAR modeling, virtual screening, molecular docking and molecular dynamics

(2018) Jianxin Liu et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Benzimidazoles as novel deoxyribonuclease I inhibitors

(2018) Ana Kolarević et al.   JOURNAL OF CELLULAR BIOCHEMISTRY

In silico exploration of aryl sulfonamide analogs as voltage-gated sodium channel 1.7 inhibitors by using 3D-QSAR, molecular docking study, and molecular dynamics simulations

(2018) Mingxing Wang et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Molecular docking, molecular dynamics simulations and QSAR studies on some of 2-arylethenylquinoline derivatives for inhibition of Alzheimer's amyloid-beta aggregation: Insight into mechanism of interactions and parameters for design of new inhibitors

(2018) Hossein Safarizadeh et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

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

Molecular modeling-driven approach for identification of Janus kinase 1 inhibitors through 3D-QSAR, docking and molecular dynamics simulations

(2017) Ramesh Itteboina et al.   JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION

A Phase II Study of Poziotinib in Patients with Epidermal Growth Factor Receptor (EGFR)-Mutant Lung Adenocarcinoma Who Have Acquired Resistance to EGFR–Tyrosine Kinase Inhibitors

(2017) Ji-Youn Han et al.   Cancer Research and Treatment

Potential Anti-metastasis Natural Compounds for Lung Cancer

(2016) PITHI CHANVORACHOTE et al.   ANTICANCER RESEARCH

A combination of pharmacophore modeling, atom-based 3D-QSAR, molecular docking and molecular dynamics simulation studies on PDE4 enzyme inhibitors

(2016) Naga Srinivas Tripuraneni et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

In silico studies on potential MCF-7 inhibitors: a combination of pharmacophore and 3D-QSAR modeling, virtual screening, molecular docking, and pharmacokinetic analysis

(2016) Bharti Badhani et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

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

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

(2015) Samuel Genheden et al.   Expert Opinion on Drug Discovery

Activity of 2-Aryl-2-(3-indolyl)acetohydroxamates against Drug-Resistant Cancer Cells

(2015) Alexander V. Aksenov et al.   JOURNAL OF MEDICINAL CHEMISTRY

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

(2015) Douglas E. V. Pires et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

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

(2014) Rui-Juan Li et al.   ChemMedChem

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

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

p21-Activated kinase inhibitors: a patent review

(2012) James J Crawford et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

3D-QSAR CoMFA and CoMSIA studies for design of potent human steroid 5α-reductase inhibitors

(2012) Rajnish Kumar et al.   MEDICINAL CHEMISTRY RESEARCH

Small-molecule p21-activated kinase inhibitor PF-3758309 is a potent inhibitor of oncogenic signaling and tumor growth

(2010) B. W. Murray et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Pharmacophore identification of PAK4 inhibitors

(2009) Jian Wang et al.   MOLECULAR SIMULATION

A tale of two Paks

(2008) Luis E. Arias-Romero et al.   BIOLOGY OF THE CELL

The Pak4 Protein Kinase Plays a Key Role in Cell Survival and Tumorigenesis in Athymic Mice

(2008) Y. Liu et al.   MOLECULAR CANCER RESEARCH