Unveiling Novel Metalloprotease Inhibitors Targeting Botulinum Neurotoxin Through Structure-Based Virtual Screening of Drug Libraries and Molecular Dynamics Simulations
Botulinum neurotoxin (BoNT) is one of the most lethal biological substances to humans, which inhibits acetylcholine release by the presynaptic nerve in neuromuscular junctions. Of the existing BoNT serotypes, BoNT serotype A (BoNT/A) is particularly potent, making it the primary focus in neurotoxin research. Its cataly...