ArticleJournal of medicinal chemistry2016
Discovery of New Anti-Schistosomal Hits by Integration of QSAR-Based Virtual Screening and High Content Screening.
Article in Journal of medicinal chemistry, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 37 papers.
What it found
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Who cites it
37 citing papers in PubMed, 87 citations in OpenAlex.
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- Novel Antischistosomal Drug Targets: Identification of Alkaloid Inhibitors of SmTGR via Integrated In Silico Methods.Pathogens (Basel, Switzerland) · 2025Article
- Prediction and Prioritisation of Novel Anthelmintic Candidates from Public Databases Using Deep Learning and Available Bioactivity Data Sets.International journal of molecular sciences · 2025Article
- A new paradigm for drug discovery in the treatment of complex diseases: drug discovery and optimization.Chinese medicine · 2025Review
- Identification of Novel Tyrosinase Inhibitors with Nanomolar Potency Using Virtual Screening Approaches.Current topics in medicinal chemistry · 2025Article
- Bridging Structure- and Ligand-Based Virtual Screening through Fragmented Interaction Fingerprint.ACS omega · 2024Article
- Introducing CRAFT: The Center for Research and Advancement in Fragments and molecular Targets.ACS medicinal chemistry letters · 2024Article
- Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.Scientific reports · 2024Article
- QSPRmodeler - An open source application for molecular predictive analytics.Frontiers in bioinformatics · 2024Article
- Therapeutic Potential of Natural Products in the Treatment ofMolecules (Basel, Switzerland) · 2023Review
- Identification of a Family of Glycoside Derivatives Biologically Active againstPharmaceuticals (Basel, Switzerland) · 2023Article
- Discovery of new Schistosoma mansoni aspartyl protease inhibitors by structure-based virtual screening.Memorias do Instituto Oswaldo Cruz · 2023Article
- A self-purifying microfluidic system for identifying drugs acting against adult schistosomes.Royal Society open science · 2022Article
- Prediction of antischistosomal small molecules using machine learning in the era of big data.Molecular diversity · 2022Review
- Design, Synthesis, and Development of 4-[(7-Chloroquinoline-4-yl)amino]phenol as a Potential SARS-CoV-2 Mpro Inhibitor.ChemistrySelect · 2022Article
- First In Silico Screening of Insect Molecules for Identification of Novel Anti-Parasitic Compounds.Pharmaceuticals (Basel, Switzerland) · 2022Article
- A Comparison between Enrichment Optimization Algorithm (EOA)-Based and Docking-Based Virtual Screening.International journal of molecular sciences · 2021Article
- Development of Machine Learning Models and the Discovery of a New Antiviral Compound against Yellow Fever Virus.Journal of chemical information and modeling · 2021Article
- Molecular insights on ABL kinase activation using tree-based machine learning models and molecular docking.Molecular diversity · 2021Article
Corrections and comments
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Authors and funding
16 authors at 6 institutions in 3 countries.
Funding
Abstract
Schistosomiasis is a debilitating neglected tropical disease, caused by flatworms of Schistosoma genus. The treatment relies on a single drug, praziquantel (PZQ), making the discovery of new compounds extremely urgent. In this work, we integrated QSAR-based virtual screening (VS) of Schistosoma mansoni thioredoxin glutathione reductase (SmTGR) inhibitors and high content screening (HCS) aiming to discover new antischistosomal agents. Initially, binary QSAR models for inhibition of SmTGR were developed and validated using the Organization for Economic Co-operation and Development (OECD) guidance. Using these models, we prioritized 29 compounds for further testing in two HCS platforms based on image analysis of assay plates. Among them, 2-[2-(3-methyl-4-nitro-5-isoxazolyl)vinyl]pyridine and 2-(benzylsulfonyl)-1,3-benzothiazole, two compounds representing new chemical scaffolds have activity against schistosomula and adult worms at low micromolar concentrations and therefore represent promising antischistosomal hits for further hit-to-lead optimization.
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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.