ArticlePLoS neglected tropical diseases2010
Novel naphthalene-based inhibitors of Trypanosoma brucei RNA editing ligase 1.
Article in PLoS neglected tropical diseases, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 46 papers.
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Who cites it
46 citing papers in PubMed, 71 citations in OpenAlex.
- Exploring the Effects of Chirality of 5-methyl-5-[4-(4-oxo-3H-quinazolin-2- yl)phenyl]imidazolidine-2,4-dione and its Derivatives on the Oncological Target Tankyrase 2. Atomistic Insights.Current pharmaceutical biotechnology · 2025Article
- Pilot-Scale Screening of Clinically Approved Drugs to Identify Uridine Insertion/Deletion RNA Editing Inhibitors inACS infectious diseases · 2024Article
- Article
- Worth the Weight: Sub-Pocket EXplorer (SubPEx), a Weighted Ensemble Method to Enhance Binding-Pocket Conformational Sampling.Journal of chemical theory and computation · 2023Article
- Targeting RNA Structure to Inhibit Editing in Trypanosomes.International journal of molecular sciences · 2023Article
- Worth the weight: Sub-Pocket EXplorer (SubPEx), a weighted-ensemble method to enhance binding-pocket conformational sampling.bioRxiv : the preprint server for biology · 2023Article
- Hammerhead ribozyme-based U-insertion and deletion RNA editing assays for multiplexing in HTS applications.RNA (New York, N.Y.) · 2023Article
- Toll-like receptor-guided therapeutic intervention of human cancers: molecular and immunological perspectives.Frontiers in immunology · 2023Review
- Benchmarking ensemble docking methods in D3R Grand Challenge 4.Journal of computer-aided molecular design · 2022Article
- Molecular dynamics simulations reveal the selectivity mechanism of structurally similar agonists to TLR7 and TLR8.PloS one · 2022Article
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning.Journal of chemical information and modeling · 2021Article
- Sulfonated inhibitors of the RNA editing ligases validate the essential role of the MRP1/2 proteins in kinetoplastid RNA editing.RNA (New York, N.Y.) · 2020Article
- ANS Interacts with the CaJournal of fluorescence · 2020Article
- Computational approaches for drug discovery against trypanosomatid-caused diseases.Parasitology · 2020Review
- ProteinVR: Web-based molecular visualization in virtual reality.PLoS computational biology · 2020Article
- Will the Real Cryptic Pocket Please Stand Out?Biophysical journal · 2019Article
- Ensemble Docking in Drug Discovery.Biophysical journal · 2018Review
- Photosynthesis-Inhibiting Activity of 1-[(2-Chlorophenyl)carbamoyl]- and 1-[(2-Nitrophenyl)carbamoyl]naphthalen-2-yl Alkylcarbamates.Molecules (Basel, Switzerland) · 2017Article
- Enhancing Virtual Screening Performance of Protein Kinases with Molecular Dynamics Simulations.Journal of chemical information and modeling · 2016Article
- Knowledge-Based Methods To Train and Optimize Virtual Screening Ensembles.Journal of chemical information and modeling · 2016Article
Corrections and comments
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Authors and funding
6 authors at 4 institutions in 2 countries.
Funding
Abstract
backgroundNeglected tropical diseases, including diseases caused by trypanosomatid parasites such as Trypanosoma brucei, cost tens of millions of disability-adjusted life-years annually. As the current treatments for African trypanosomiasis and other similar infections are limited, new therapeutics are urgently needed. RNA Editing Ligase 1 (REL1), a protein unique to trypanosomes and other kinetoplastids, was identified recently as a potential drug target. METHODOLOGY/PRINCIPAL
findingsMotivated by the urgent need for novel trypanocidal therapeutics, we use an ensemble-based virtual-screening approach to discover new naphthalene-based TbREL1 inhibitors. The predicted binding modes of the active compounds are evaluated within the context of the flexible receptor model and combined with computational fragment mapping to determine the most likely binding mechanisms. Ultimately, four new low-micromolar inhibitors are presented. Three of the four compounds may bind to a newly revealed cleft that represents a putative druggable site not evident in any crystal structure. CONCLUSIONS/SIGNIFICANCE: Pending additional optimization, the compounds presented here may serve as precursors for future novel therapies useful in the fight against several trypanosomatid pathogens, including human African trypanosomiasis, a devastating disease that afflicts the vulnerable patient populations of sub-Saharan Africa.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.