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.
Department of BioSciences, COMSATS Institute of Information Technology, Park Road, Chak Shahzad, Islamabad-44000, Pakistan.
Maleeha
M
Waqar
Department of BioSciences, COMSATS Institute of Information Technology, Park Road, Chak Shahzad, Islamabad-44000, Pakistan. Electronic address: sidra.batool@comsats.edu.pk.
Sidra
S
Batool
D000109:Acetylcholine; D000110:Acetylcholinesterase / Q000737:chemistry* / Q000627:therapeutic use; D000544:Alzheimer Disease / Q000188:drug therapy*; D000595:Amino Acid Sequence; D000818:Animals; D001665:Binding Sites; D002800:Cholinesterase Inhibitors / Q000737:chemistry; D004546:Elapid Venoms / Q000737:chemistry; D006801:Humans; D008024:Ligands; D051379:Mice; D008954:Models, Biological; D062105:Molecular Docking Simulation; D008969:Molecular Sequence Data; D019636:Neurodegenerative Diseases / Q000378:metabolism; D011485:Protein Binding; D011487:Protein Conformation; D025941:Protein Interaction Mapping; D017386:Sequence Homology, Amino Acid; D014101:Torpedo; D014688:Venoms / Q000737:chemistry* / Q000627:therapeutic use
D002800:Cholinesterase Inhibitors; D004546:Elapid Venoms; D008024:Ligands; D014688:Venoms; C044937:fasciculin; D000110:Acetylcholinesterase; D000109:Acetylcholine
Acetylcholine; Acetylcholinesterases; Alzheimer’s; Eastern green mamba; Fasciculin 2; In silico; Neurodegenerative diseases; Neurotransmitter; Venom