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Accession Number ADA571133
Title Fungal bis-Naphthopyrones as Inhibitors of Botulinum Neurotoxin Serotype A.
Publication Date Apr 2012
Media Count 6p
Personal Author J. H. Cardellina V. Eccard V. Montgomery V. I. Roxas-Duncan Y. Campbell
Abstract An in silico screen of the NIH Molecular Library Small Molecule Repository (MLSMR) of approximately 350000 compounds and confirmatory bioassays led to identification of chaetochromin A (1) as an inhibitor of botulinum neurotoxin serotype A (BoNT A). Subsequent acquisition and testing of analogues of 1 uncovered two compounds, talaroderxines A (2) and B (3), with improved activity. These are the first fungal metabolites reported to exhibit BoNT/A inhibitory activity.
Keywords Binding free energy
Bonts(Botulinum neurotoxins)
Botulinum neurotoxin serotype a
Clostridium botulinum
Comparative testing
Free energy
Fungal metabolites
In silico screens
Mlsmr(Molecular library small molecule repository)
Natural products
Thermodynamic integration
Thermodynamic properties

Source Agency Non Paid ADAS
NTIS Subject Category 57B - Biochemistry
57K - Microbiology
57Q - Pharmacology & Pharmacological Chemistry
Corporate Author Army Medical Research Inst. of Infectious Diseases, Fort Detrick, MD. Integrated Toxicology Div.
Document Type Journal article
Title Note Journal article.
NTIS Issue Number 1315
Contract Number N/A

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