An exploration of the binding prediction of anatoxin-a and atropine to acetylcholinesterase enzyme using multi-level computer simulations
Showkat Ahmad Mir,
Jamoliddin Razzokov,
Vishwajeet Mukherjee
et al.
Abstract:Acetylcholinesterase (AChE) is crucial for the breakdown of acetylcholine to acetate and choline, while the inhibition of AChE by Anatoxin-a (ATX-a) results in severe health complications. This study explores the structural characteristics of ATX-a and its interactions with AChE, comparing to the reference molecule Atropine for binding mechanisms. Molecular docking simulations reveal strong binding affinity of both ATX-a and Atropine to AChE, interacting effectively with specific amino acids in the binding sit… Show more
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