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Computational analysis for identification of mosquitocidal compounds from Kalanchoe pinnata targeting the acetylcholine esterase of Culex quinquefasciatus

Author: 
Rajesh A. and Anupa Athmaram
Subject Area: 
Life Sciences
Abstract: 

Acetylcholinestrase is the primary cholinestrase in the body an enzyme that catalyses the breakdown of acetylcholine and of some other cholinesters that function as neurotransmitters. Acetylcholinesterase is involved in the termination of impulse transmission by rapid hydrolysis of the neurotransmitter acetylcholine in numerous cholinergic pathways in the central and peripheral nervous systems. The enzyme inactivation, induced by various inhibitors, leads to acetylcholine accumulation, hyperstimulation of nicotinic and muscarinic receptors, and disrupted neurotransmission. Hence, acetylcholinesterase inhibitors, interacting with the enzyme as their primary target, are applied as relevant drugs and toxins. In this present study was computational analysis of potential drugs by the process of molecular docking with important bioactive phytochemicals of the plant Kalanchoe pinnata dock with target protein Acetylcholinesterase of mosquitoes by using 11 compounds (Alpha amyrin, Beta amyrin, Benzene, Dioctyl phthalate, 2,3-dihydroxypropyl acetate, N-nonadecanol-1, Pentacosane, 1,2,3- propanetriol, Phthalic acid, Stigmast-5-en-3-ol and Vitamin E)were selected from GC-MS analysis.The binding affinity values of the compounds as Beta amyrin -5.51, Alphaamyrin -5.50,N-nonadecanol-1 -5.18, Phthalic acid -4.79, Stigmast-5-en-3-ol -4.37, Vitamin E -2.97, 1,2,3- propanetriol -2.78, 2,3-dihydroxypropyl acetate -2.67 shows towards AChE.

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