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Structural insight into exosite binding and discovery of novel exosite inhibitors of botulinum neurotoxin serotype A through in silico screening

Xin Hu, Patricia M. Legler, Noel Southall, David J. Maloney, Anton Simeonov, Ajit Jadhav
2014 Journal of Computer-Aided Molecular Design  
Botulinum neurotoxin serotype A (BoNT/A) is the most lethal toxin among the Tier 1 Select Agents.  ...  Finally, we performed database virtual screening for novel inhibitors of BoNT/A targeting the exosites.  ...  Serotype A (BoNT/A) is one of seven known serotypes of botulinum neurotoxins (A-G), and has an estimated human LD 50 of only 1 ng/kg [3] .  ... 
doi:10.1007/s10822-014-9758-7 pmid:24958623 pmcid:PMC4138512 fatcat:mver6lal2ncm3av4wteqmoafte

An in vitro and in vivo disconnect uncovered through high-throughput identification of botulinum neurotoxin A antagonists

L. M. Eubanks, M. S. Hixon, W. Jin, S. Hong, C. M. Clancy, W. H. Tepp, M. R. Baldwin, C. J. Malizio, M. C. Goodnough, J. T. Barbieri, E. A. Johnson, D. L. Boger (+2 others)
2007 Proceedings of the National Academy of Sciences of the United States of America  
APPLIED BIOLOGICAL SCIENCES.For the article "An in vitro and in vivo disconnect uncovered through high-throughput identification of botulinum neurotoxin A antagonists," by Lisa M.  ...  L.M.E. is a National Institutes of Health Postdoctoral Fellow (AI062014).  ...  This work was supported by National Institutes of Health Grants AI066507 (to K.D.J.) and CA78045 (to D.L.B.), National Institute of Allergy and Infectious Diseases (NIAID) Food and Waterborne Diseases  ... 
doi:10.1073/pnas.0611213104 pmid:17293454 pmcid:PMC1815229 fatcat:exkzs6pu2rgr7clxn4thtybiwa

Botulinum Neurotoxin: A Marvel of Protein Design

Mauricio Montal
2010 Annual Review of Biochemistry  
This review summarizes current knowledge on the structure of individual modules and presents mechanistic insights into how this protein machine evolved to this level of sophistication.  ...  Botulinum neurotoxin (BoNT), the causative agent of botulism, is acknowledged to be the most poisonous protein known.  ...  An extensive in silico screening of the National Cancer Institute database into the active site of LC/A led to the identification of five quinolinol-based protease inhibitors (156) .  ... 
doi:10.1146/annurev.biochem.051908.125345 pmid:20233039 fatcat:hxls6zoqpvafhh5l7i76wvghkq

Engineering Botulinum Toxins to Improve and Expand Targeting and SNARE Cleavage Activity

Elena Fonfria, Mark Elliott, Matthew Beard, John Chaddock, Johannes Krupp
2018 Toxins  
Botulinum neurotoxins (BoNTs) are highly successful protein therapeutics.  ...  In nature, BoNTs are encoded by DNA in producing clostridial bacteria and, as such, are amenable to recombinant production through insertion of the coding DNA into other bacterial species.  ...  Acknowledgments: We thank Shilpa Palan and Joseph Burgon for their comments on the manuscript. Conflicts of Interest: All authors are Ipsen employees.  ... 
doi:10.3390/toxins10070278 pmid:29973505 pmcid:PMC6071219 fatcat:iwrgpvbl2bdr5afobilli3byyi