Discovery of novel DprE1 inhibitors via computational bioactivity fingerprints and structure-based virtual screening
Published 2021 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Discovery of novel DprE1 inhibitors via computational bioactivity fingerprints and structure-based virtual screening
Authors
Keywords
-
Journal
ACTA PHARMACOLOGICA SINICA
Volume -, Issue -, Pages -
Publisher
Springer Science and Business Media LLC
Online
2021-10-19
DOI
10.1038/s41401-021-00779-1
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Computational Bioactivity Fingerprint Similarities To Navigate the Discovery of Novel Scaffolds
- (2021) Guo-Li Xiong et al. JOURNAL OF MEDICINAL CHEMISTRY
- OPC-167832, a Novel Carbostyril Derivative with Potent Antituberculosis Activity as a DprE1 Inhibitor
- (2020) Norimitsu Hariguchi et al. ANTIMICROBIAL AGENTS AND CHEMOTHERAPY
- Advances in the computational development of androgen receptor antagonists
- (2020) Xueping Hu et al. DRUG DISCOVERY TODAY
- Overview of the Development of DprE1 Inhibitors for Combating the Menace of Tuberculosis
- (2018) Rupesh V. Chikhale et al. JOURNAL OF MEDICINAL CHEMISTRY
- Design, synthesis, and biological evaluation of m-amidophenol derivatives as a new class of antitubercular agents
- (2018) Niu-niu Zhang et al. MedChemComm
- An optimized background regimen for treatment of active tuberculosis with the next-generation benzothiazinone Macozinone (PBTZ169)
- (2018) Andréanne Lupien et al. ANTIMICROBIAL AGENTS AND CHEMOTHERAPY
- Identification and Profiling of Hydantoins—A Novel Class of Potent Antimycobacterial DprE1 Inhibitors
- (2018) Maciej K. Rogacki et al. JOURNAL OF MEDICINAL CHEMISTRY
- Identification of a pyrimidinetrione derivative as the potent DprE1 inhibitor by structure-based virtual ligand screening
- (2018) Ya Gao et al. BIOORGANIC CHEMISTRY
- The Cellular Thermal Shift Assay: A Novel Biophysical Assay for In Situ Drug Target Engagement and Mechanistic Biomarker Studies
- (2016) Daniel Martinez Molina et al. Annual Review of Pharmacology and Toxicology
- Nitroarenes as Antitubercular Agents: Stereoelectronic Modulation to Mitigate Mutagenicity
- (2016) Sudhir Landge et al. ChemMedChem
- Recent Advances in Scaffold Hopping
- (2016) Ye Hu et al. JOURNAL OF MEDICINAL CHEMISTRY
- Mode of Action of Clofazimine and Combination Therapy with Benzothiazinones against Mycobacterium tuberculosis
- (2015) Benoit Lechartier et al. ANTIMICROBIAL AGENTS AND CHEMOTHERAPY
- 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
- Whole Cell Target Engagement Identifies Novel Inhibitors of Mycobacterium tuberculosis Decaprenylphosphoryl-β-d-ribose Oxidase
- (2015) Sarah M. Batt et al. ACS Infectious Diseases
- 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1
- (2014) João Neres et al. ACS Chemical Biology
- Towards a new combination therapy for tuberculosis with next generation benzothiazinones
- (2014) V. Makarov et al. EMBO Molecular Medicine
- Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring
- (2014) Kai Zhu et al. Journal of Chemical Information and Modeling
- Lead Optimization of 1,4-Azaindoles as Antimycobacterial Agents
- (2014) Pravin S. Shirude et al. JOURNAL OF MEDICINAL CHEMISTRY
- Discovery of Pyrazolopyridones as a Novel Class of Noncovalent DprE1 Inhibitor with Potent Anti-Mycobacterial Activity
- (2014) Manoranjan Panda et al. JOURNAL OF MEDICINAL CHEMISTRY
- Long-term outcomes of patients with extensively drug-resistant tuberculosis in South Africa: a cohort study
- (2014) Elize Pietersen et al. LANCET
- Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
- (2013) G. Madhavi Sastry et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Fragment-Based Ligand Design of Novel Potent Inhibitors of Tankyrases
- (2013) E. Andreas Larsson et al. JOURNAL OF MEDICINAL CHEMISTRY
- Azaindoles: Noncovalent DprE1 Inhibitors from Scaffold Morphing Efforts, Kill Mycobacterium tuberculosis and Are Efficacious in Vivo
- (2013) Pravin S. Shirude et al. JOURNAL OF MEDICINAL CHEMISTRY
- Thiolates Chemically Induce Redox Activation of BTZ043 and Related Potent Nitroaromatic Anti-Tuberculosis Agents
- (2013) Rohit Tiwari et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Comparative Phylogenomics of Pathogenic and Non-Pathogenic Mycobacterium
- (2013) Arun N. Prasanna et al. PLoS One
- Identification of a small molecule with activity against drug-resistant and persistent tuberculosis
- (2013) F. Wang et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Identification of Novel Inhibitors of M. tuberculosis Growth Using Whole Cell Based High-Throughput Screening
- (2012) Sarah A. Stanley et al. ACS Chemical Biology
- Autoluminescent Mycobacterium tuberculosis for Rapid, Real-Time, Non-Invasive Assessment of Drug and Vaccine Efficacy
- (2012) Tianyu Zhang et al. PLoS One
- Structural Basis for Benzothiazinone-Mediated Killing of Mycobacterium tuberculosis
- (2012) J. Neres et al. Science Translational Medicine
- Clinical Isolates of Mycobacterium tuberculosis in Four European Hospitals Are Uniformly Susceptible to Benzothiazinones
- (2010) M. R. Pasca et al. ANTIMICROBIAL AGENTS AND CHEMOTHERAPY
- Decaprenylphosphoryl-β-D-Ribose 2-Epimerase from Mycobacterium tuberculosis is a Magic Drug Target
- (2010) G. Manina et al. CURRENT MEDICINAL CHEMISTRY
- Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations
- (2010) Tingjun Hou et al. Journal of Chemical Information and Modeling
- Benzothiazinones Kill Mycobacterium tuberculosis by Blocking Arabinan Synthesis
- (2009) V. Makarov et al. SCIENCE
- High Content Screening Identifies Decaprenyl-Phosphoribose 2′ Epimerase as a Target for Intracellular Antimycobacterial Inhibitors
- (2009) Thierry Christophe et al. PLoS Pathogens
- Rising standards for tuberculosis drug development
- (2008) Tanjore S. Balganesh et al. TRENDS IN PHARMACOLOGICAL SCIENCES
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationPublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More