ArticleAntimicrobial agents and chemotherapy2008
New active drugs against liver stages of Plasmodium predicted by molecular topology.
Article in Antimicrobial agents and chemotherapy, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers, 1 of them a synthesis that pooled it.
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Who cites it
25 citing papers in PubMed, 1 synthesis or guideline pooled it, 59 citations in OpenAlex.
- Systematic review on the application of machine learning to quantitative structure-activity relationship modeling against Plasmodium falciparum.Molecular diversity · 2022Pooled it
- Development of Nanotechnological Approaches to Improving the Antimalarial Potential of Natural Substances.Molecules (Basel, Switzerland) · 2025Review
- Inhibition ofCurrent research in structural biology · 2024Article
- Application of Quantitative Structure-Activity Relationships in the Prediction of New Compounds with Anti-Leukemic Activity.International journal of molecular sciences · 2023Article
- Approach to nigericin derivatives and their therapeutic potential.RSC advances · 2020Article
- Repurposing Drugs to Fight Hepatic Malaria Parasites.Molecules (Basel, Switzerland) · 2020Review
- DesMol2, an Effective Tool for the Construction of Molecular Libraries and Its Application to QSAR Using Molecular Topology.Molecules (Basel, Switzerland) · 2019Article
- A comprehensive model for assessment of liver stage therapies targeting Plasmodium vivax and Plasmodium falciparum.Nature communications · 2018Article
- Inhibition ofFrontiers in cellular and infection microbiology · 2017Article
- Drug target identification in protozoan parasites.Expert opinion on drug discovery · 2016Review
- Predicting antiprotozoal activity of benzyl phenyl ether diamine derivatives through QSAR multi-target and molecular topology.Molecular diversity · 2015Article
- Article
- Antiprotozoal Activity Profiling of Approved Drugs: A Starting Point toward Drug Repositioning.PloS one · 2015Article
- Article
- Imaging of Plasmodium liver stages to drive next-generation antimalarial drug discovery.Science (New York, N.Y.) · 2011Article
- Topological virtual screening: a way to find new compounds active in ulcerative colitis by inhibiting NF-κB.Molecular diversity · 2011Article
- Discovery of potent, novel, non-toxic anti-malarial compounds via quantum modelling, virtual screening and in vitro experimental validation.Malaria journal · 2011Article
- Plasmodium protease ROM1 is important for proper formation of the parasitophorous vacuole.PLoS pathogens · 2011Article
- 2-Hexadecynoic acid inhibits plasmodial FAS-II enzymes and arrests erythrocytic and liver stage Plasmodium infections.Bioorganic & medicinal chemistry · 2010Article
- Activity of a trisubstituted pyrrole in inhibiting sporozoite invasion and blocking malaria infection.Antimicrobial agents and chemotherapy · 2010Article
Corrections and comments
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Authors and funding
10 authors at 6 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We conducted a quantitative structure-activity relationship (QSAR) study based on a database of 127 compounds previously tested against the liver stage of Plasmodium yoelii in order to develop a model capable of predicting the in vitro antimalarial activities of new compounds. Topological indices were used as structural descriptors, and their relation to antimalarial activity was determined by using linear discriminant analysis. A topological model consisting of two discriminant functions was created. The first function discriminated between active and inactive compounds, and the second identified the most active among the active compounds. The model was then applied sequentially to a large database of compounds with unknown activity against liver stages of Plasmodium. Seventeen drugs that were predicted to be active or inactive were selected for testing against the hepatic stage of P. yoelii in vitro. Antiretroviral, antifungal, and cardiotonic drugs were found to be highly active (nanomolar 50% inhibitory concentration values), and two ionophores completely inhibited parasite development. The 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay was performed on hepatocyte cultures for all compounds, and none of these compounds were toxic in vitro. For both ionophores, the same in vitro assay as those for P. yoelii has confirmed their in vitro activities on Plasmodium falciparum. A similar topological model was used to estimate the octanol/water partition of each compound. These results demonstrate the utility of the QSAR and molecular topology approaches for identifying new drugs that are active against the hepatic stage of malaria parasites. We also show the remarkable efficacy of some drugs that were not previously reported to have antiparasitic activity.
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