Title: Molecular modelling of botulinum neurotoxin serotype A metalloprotease inhibitors

Authors: Bing Li; Norton P. Peet; Terry L. Bowlin

Addresses: Microbiotix, Inc., One Innovation Drive, Worcester, MA 01605, USA. ' Microbiotix, Inc., One Innovation Drive, Worcester, MA 01605, USA. ' Microbiotix, Inc., One Innovation Drive, Worcester, MA 01605, USA

Abstract: Botulinum neurotoxins are the most potent neurotoxins known and are ranked by the CDC as category A bioterrorist agents. There is an urgent need to discover and develop small molecule inhibitors as countermeasures for botulinum neurotoxin intoxication. In this report, we summarise our molecular modelling results which contribute to the SAR development and binding site identification of small molecule inhibitors of BoNT/A metalloprotease.

Keywords: botulinum neurotoxins; BoNTs; molecular modelling; metalloprotease; BoNT inhibitors; botulism; bioterrorist agents; bioterrorism; binding sites.

DOI: 10.1504/TBJ.2012.050198

The Botulinum Journal, 2012 Vol.2 No.2, pp.156 - 158

Published online: 30 Oct 2014 *