In silico analysis of binding of neurotoxic venom ligands with acetylcholinesterase for therapeutic use in treatment of Alzheimer's disease.

Acetylcholinesterases (AChE) are enzymes that function in hydrolyzing the neurotransmitter acetylcholine. Diminished levels of acetylcholine have been reported for various neurodegenerative diseases, especially Alzheimer's. Therefore, acetylcholinesterase inhibitors are being considered quite effective in treating these diseases. Fasciculin 2 is a toxin isolated from Eastern green mamba that had been reported as a reversible acetylcholinesterase inhibitor. In this study, we have reported the in silico analysis of venom toxins via various computational tools used for drug designing, to find out the protein-protein interaction of these toxins in complex with acetylcholinesterase enzyme. In total 15 toxins have been selected from the venoms of various species as ligand dataset, to study their binding interactions with the acetylcholinesterase enzyme.