ArticleJournal of medicinal chemistry2012
Virtual screening and optimization yield low-nanomolar inhibitors of the tautomerase activity of Plasmodium falciparum macrophage migration inhibitory factor.
Article in Journal of medicinal chemistry, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
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Who cites it
12 citing papers in PubMed, 33 citations in OpenAlex.
- Discovery of novel MIF inhibitors that attenuate microglial inflammatory activation by structures-based virtual screening and in vitro bioassays.Acta pharmacologica Sinica · 2022Article
- Suppression of Plasmodium MIF-CD74 signaling protects against severe malaria.FASEB journal : official publication of the Federation of American Societies for Experimental Biology · 2021Article
- Property-Unmatched Decoys in Docking Benchmarks.Journal of chemical information and modeling · 2021Article
- Role of Host and Parasite MIF Cytokines duringTropical medicine and infectious disease · 2020Review
- Crystal structure of 4-(pyrazin-2-yl)morpholine.Acta crystallographica. Section E, Crystallographic communications · 2018Article
- The non-mammalian MIF superfamily.Immunobiology · 2017Review
- Article
- Crystallographic and receptor binding characterization of Plasmodium falciparum macrophage migration inhibitory factor complexed to two potent inhibitors.Journal of medicinal chemistry · 2014Article
- Article
- Characterization of biaryl torsional energetics and its treatment in OPLS all-atom force fields.Journal of chemical information and modeling · 2013Article
- Spirohexenolide A targets human macrophage migration inhibitory factor (hMIF).Journal of natural products · 2013Article
- Roles for ordered and bulk solvent in ligand recognition and docking in two related cavities.PloS one · 2013Article
Corrections and comments
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Authors and funding
7 authors at 1 institution in 1 country.
Funding
Abstract
The Plasmodium falciparum orthologue of the human cytokine, macrophage migratory inhibitory factor (PfMIF), is produced by the parasite during malaria infection and modulates the host's immune response. As for other MIF orthologues, PfMIF has tautomerase activity, whose inhibition may influence the cytokine activity. To identify small-molecule inhibitors of the tautomerase activity of PfMIF, virtual screening has been performed by docking 2.1 million compounds into the enzymatic site. Assaying of 17 compounds identified four as active. Substructure search for the most potent of these compounds, a 4-phenoxypyridine analogue, identified four additional compounds that were purchased and also shown to be active. Thirty-one additional analogues were then designed, synthesized, and assayed. Three were found to be potent PfMIF tautomerase inhibitors with K(i) of ∼40 nM; they are also highly selective with K(i) > 100 μM for human MIF.
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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.