2. Academic Validation
  3. Fungal bis-Naphthopyrones as Inhibitors of Botulinum Neurotoxin Serotype A

Fungal bis-Naphthopyrones as Inhibitors of Botulinum Neurotoxin Serotype A

  • ACS Med Chem Lett. 2012 Apr 2;3(5):387-91. doi: 10.1021/ml200312s.
John H Cardellina 2nd 1,  Virginia I Roxas-Duncan 1,  Vicki Montgomery 1,  Vanessa Eccard 1,  Yvette Campbell 1,  Xin Hu 2,  Ilja Khavrutskii 2,  Gregory J Tawa 2,  Anders Wallqvist 2,  James B Gloer 3,  Nisarga L Phatak 3,  Ulrich Höller 3,  Ashish G Soman 3,  Biren K Joshi 3,  Sara M Hein 3,  Donald T Wicklow 4,  Leonard A Smith 5
Affiliations

Affiliations

  • 1 Division of Integrated Toxicology, U.S. Army Medical Research Institute of Infectious Diseases , Frederick, Maryland 21702-5011.
  • 2 Biotechnology High Performance Computer Software Applications Institute, Telemedicine and Advanced Technology Research Center, U.S. Army Medical Research and Materiel Command , Frederick, Maryland 21702.
  • 3 Department of Chemistry, University of Iowa , Iowa City, Iowa 52242-1294.
  • 4 Bacterial Foodborne Pathogens and Mycology Research Unit, Agricultural Research Service, U.S. Department of Agriculture , Peoria, Illinois 61604.
  • 5 Senior Research Scientist for Medical Countermeasures Technology, U.S. Army Medical Research Institute of Infectious Diseases , Frederick, Maryland 21702-5011.
PMID: 24900483 DOI: 10.1021/ml200312s
Abstract

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.

Keywords

binding free energy; botulinum neurotoxin serotype A; chaetochromin; in silico screen; natural products; talaroderxine; thermodynamic integration.

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