Cosolvent Sites-Based Discovery of Mycobacterium Tuberculosis Protein Kinase G Inhibitors
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Title
Cosolvent Sites-Based Discovery of Mycobacterium Tuberculosis Protein Kinase G Inhibitors
Authors
Keywords
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Journal
JOURNAL OF MEDICINAL CHEMISTRY
Volume 65, Issue 14, Pages 9691-9705
Publisher
American Chemical Society (ACS)
Online
2022-06-24
DOI
10.1021/acs.jmedchem.1c02012
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Note: Only part of the references are listed.- Uncertainty in protein–ligand binding constants: asymmetric confidence intervals versus standard errors
- (2021) Vaida Paketurytė et al. EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS
- FoldAffinity: binding affinities from nDSF experiments
- (2021) Stephan Niebling et al. Scientific Reports
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- eSPC: an online data-analysis platform for molecular biophysics
- (2021) Osvaldo Burastero et al. Acta Crystallographica Section D-Structural Biology
- SciPy 1.0: fundamental algorithms for scientific computing in Python
- (2020) Pauli Virtanen et al. NATURE METHODS
- Isothermal Analysis of ThermoFluor Data can readily provide Quantitative Binding Affinities
- (2019) Nan Bai et al. Scientific Reports
- AutoDock Bias: improving binding mode prediction and virtual screening using known protein–ligand interactions
- (2019) Juan Pablo Arcon et al. BIOINFORMATICS
- Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening
- (2019) Juan Pablo Arcon et al. Journal of Chemical Information and Modeling
- Pulmonary delivery of rifampicin-loaded soluplus micelles against Mycobacterium tuberculosis
- (2019) Estefanía Grotz et al. JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY
- Intrinsic tryptophan fluorescence spectroscopy reliably determines galectin-ligand interactions
- (2019) Paulina Sindrewicz et al. Scientific Reports
- Identification of Novel Mycobacterial Inhibitors Against Mycobacterial Protein Kinase G
- (2018) Yuichi Kanehiro et al. Frontiers in Microbiology
- ISOLDE: a physically realistic environment for model building into low-resolution electron-density maps
- (2018) Tristan Ian Croll Acta Crystallographica Section D-Structural Biology
- CCP4i2: the new graphical user interface to the CCP4 program suite
- (2018) Liz Potterton et al. Acta Crystallographica Section D-Structural Biology
- Solvents to Fragments to Drugs: MD Applications in Drug Design
- (2018) Lucas Defelipe et al. MOLECULES
- Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions
- (2017) Juan Pablo Arcon et al. Journal of Chemical Information and Modeling
- Oxidative Unfolding of the Rubredoxin Domain and the Natively Disordered N-terminal Region Regulate the Catalytic Activity ofMycobacterium tuberculosisProtein Kinase G
- (2016) Matthias Wittwer et al. JOURNAL OF BIOLOGICAL CHEMISTRY
- Driving Structure-Based Drug Discovery through Cosolvent Molecular Dynamics
- (2016) Phani Ghanakota et al. JOURNAL OF MEDICINAL CHEMISTRY
- Dynamic undocking and the quasi-bound state as tools for drug discovery
- (2016) Sergio Ruiz-Carmona et al. Nature Chemistry
- WATCLUST: a tool for improving the design of drugs based on protein-water interactions: Fig. 1.
- (2015) Elias D. López et al. BIOINFORMATICS
- Kinase hinge binding scaffolds and their hydrogen bond patterns
- (2015) Li Xing et al. BIOORGANIC & MEDICINAL CHEMISTRY
- Identification of Novel Inhibitors of Mycobacterium tuberculosis PknG Using Pharmacophore Based Virtual Screening, Docking, Molecular Dynamics Simulation, and Their Biological Evaluation
- (2015) Nidhi Singh et al. Journal of Chemical Information and Modeling
- ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
- (2015) James A. Maier et al. Journal of Chemical Theory and Computation
- Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock
- (2015) Ann E. Cleves et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- A Toolbox for Nonlinear Regression inR: The Packagenlstools
- (2015) Florent Baty et al. Journal of Statistical Software
- Molecular Basis of the Activity and the Regulation of the Eukaryotic-like S/T Protein Kinase PknG from Mycobacterium tuberculosis
- (2015) María-Natalia Lisa et al. STRUCTURE
- A Redox Regulatory System Critical for Mycobacterial Survival in Macrophages and Biofilm Development
- (2015) Kerstin A. Wolff et al. PLoS Pathogens
- Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design
- (2014) Daniel Alvarez-Garcia et al. Journal of Chemical Theory and Computation
- Molecular Simulations with Solvent Competition Quantify Water Displaceability and Provide Accurate Interaction Maps of Protein Binding Sites
- (2014) Daniel Alvarez-Garcia et al. JOURNAL OF MEDICINAL CHEMISTRY
- PharmDock: a pharmacophore-based docking program
- (2014) Bingjie Hu et al. Journal of Cheminformatics
- rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids
- (2014) Sergio Ruiz-Carmona et al. PLoS Computational Biology
- Inhibition of Mycobacterium tuberculosis PknG by non-catalytic rubredoxin domain specific modification: reaction of an electrophilic nitro-fatty acid with the Fe–S center
- (2013) Magdalena Gil et al. FREE RADICAL BIOLOGY AND MEDICINE
- PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data
- (2013) Daniel R. Roe et al. Journal of Chemical Theory and Computation
- Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald
- (2013) Romelia Salomon-Ferrer et al. Journal of Chemical Theory and Computation
- Parameters for molecular dynamics simulations of iron-sulfur proteins
- (2013) Alexandra T. P. Carvalho et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- GarA is an essential regulator of metabolism inMycobacterium tuberculosis
- (2013) Marcello Ventura et al. MOLECULAR MICROBIOLOGY
- Profile of the GSK Published Protein Kinase Inhibitor Set Across ATP-Dependent and-Independent Luciferases: Implications for Reporter-Gene Assays
- (2013) Patricia Dranchak et al. PLoS One
- Synthesis and evaluation of small libraries of triazolylmethoxy chalcones, flavanones and 2-aminopyrimidines as inhibitors of mycobacterial FAS-II and PknG
- (2012) Namrata Anand et al. BIOORGANIC & MEDICINAL CHEMISTRY
- An introduction to data reduction: space-group determination, scaling and intensity statistics
- (2011) Philip R. Evans ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY
- REFMAC5 for the refinement of macromolecular crystal structures
- (2011) Garib N. Murshudov et al. ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY
- XDS
- (2010) Wolfgang Kabsch ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY
- Optimal Choice of Baseline Correction for Multivariate Calibration of Spectra
- (2010) Kristian Hovde Liland et al. APPLIED SPECTROSCOPY
- Protein Kinase G Is Required for Intrinsic Antibiotic Resistance in Mycobacteria
- (2009) K. A. Wolff et al. ANTIMICROBIAL AGENTS AND CHEMOTHERAPY
- The Diarylquinoline TMC207 for Multidrug-Resistant Tuberculosis
- (2009) Andreas H. Diacon et al. NEW ENGLAND JOURNAL OF MEDICINE
- A novel drug discovery concept for tuberculosis: Inhibition of bacterial and host cell signalling
- (2008) Rita Székely et al. IMMUNOLOGY LETTERS
- Regulation of glutamate metabolism by protein kinases in mycobacteria
- (2008) Helen M. O'Hare et al. MOLECULAR MICROBIOLOGY
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