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Fungal bis-Naphthopyrones as Inhibitors of Botulinum Neurotoxin Serotype A
An in silico screen of the NIH Molecular Library Small Molecule Repository (MLSMR) of 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 t...
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| creator | Cardellina II, John H Roxas-Duncan, Virginia I Montgomery, Vicki Eccard, Vanessa Campbell, Yvette Hu, Xin Khavrutskii, Ilja Tawa, Gregory J Wallqvist, Anders Gloer, James B Phatak, Nisarga L Hoeller, Ulrich Soman, Ashish G Joshi, Biren K Hein, Sara M Wicklow, Donald T Smith, Leonard A |
| description | An in silico screen of the NIH Molecular Library Small Molecule Repository (MLSMR) of 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.
Published in ACS Medicinal Chemistry Letters, v3 p387-391, 2 Apr 2012. |
| format | report |
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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.
Published in ACS Medicinal Chemistry Letters, v3 p387-391, 2 Apr 2012.</abstract><oa>free_for_read</oa></addata></record> |
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| source | DTIC Technical Reports |
| subjects | BINDING FREE ENERGY BIOASSAY Biochemistry BONTS(BOTULINUM NEUROTOXINS) BOTULINUM NEUROTOXIN SEROTYPE A CHAETOCHROMIN CLOSTRIDIUM BOTULINUM COMPARATIVE TESTING FREE ENERGY FUNGAL METABOLITES FUNGI IN SILICO SCREENS INHIBITORS LIGANDS METABOLITES Microbiology MLSMR(MOLECULAR LIBRARY SMALL MOLECULE REPOSITORY) NATURAL PRODUCTS NEUROTOXINS Pharmacology TALARODERXINE THERMODYNAMIC INTEGRATION THERMODYNAMIC PROPERTIES |
| title | Fungal bis-Naphthopyrones as Inhibitors of Botulinum Neurotoxin Serotype A |
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