title: Discovery of a fluorene class of compounds as inhibitors of botulinum neurotoxin serotype E by virtual screening.
abstract: Botulinum neurotoxins are one of the most poisonous biological substances known to humans and present a potential bioterrorism threat. There are no therapeutic interventions developed so far. Here, we report the first small molecule non-peptide inhibitor for botulinum neurotoxin serotype E discovered by structure-based virtual screening and propose a mechanism for its inhibitory activity.
authors.affiliation: Biology Department, Brookhaven National Laboratory, Upton, NY 11973, USA.
authors.forename: Gyanendra
authors.initials: G
authors.lastname: Kumar
authors.forename: Rakhi
authors.initials: R
authors.lastname: Agarwal
authors.forename: Subramanyam
authors.initials: S
authors.lastname: Swaminathan
mesh_terms: D001905:Botulinum Toxins / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism; D004353:Drug Evaluation, Preclinical; D005449:Fluorenes / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D008958:Models, Molecular; D011487:Protein Conformation; D014584:User-Computer Interface
chemical_list: D005449:Fluorenes; C041509:fluorene; D001905:Botulinum Toxins; C096326:botulinum toxin type E