Description
Title: A Comprehensive Review of Modeling and Simulation of Cholinesterase
Abstract: In the current article, published work on computer-based modeling and simulation techniques for acetylcholinesterase and butyryl cholinesterase structure and function is reviewed. Key structural similarities in the active site gorges of the two enzymes, such as flexibility, binding site location, and function, as well as differences, such as gorge volume and binding site residue composition, are discussed using structures and models of both enzymes from various organisms, including rays, mice, and humans. The mechanism of acetylcholine hydrolysis by each enzyme and novel mutants that improve catalytic efficiency are highlighted in the descriptions of catalytic studies. Numerous substances have had their inhibitory effects evaluated computationally, primarily using docking calculations based on Monte Carlo and molecular dynamics simulations. FDA-approved therapeutics and their derivatives, as well as a number of other prescription drug derivatives, are among the pharmaceutical compounds examined in this article. Both narcotic and organophosphate compounds are discussed in relation to cholinesterase interactions, with the latter concentrating mainly on molecular recognition studies of potential therapeutic value and on enhancing our comprehension of the reactivation of cholinesterases that are bound to toxins. This review also examines improvements in virtual screening methodologies with regard to these enzymes as well as the inhibitory properties of a number of other organic and biological moieties.
Keywords: acetylcholinesterase; butyrylcholinesterase; docking; molecular dynamics; hydrolysis;
molecular recognition; catalysis; inhibition; reactivation
Paper Quality: SCOPUS / Web of Science Level Research Paper
Subject: Biomolecules
Writer Experience: 20+ Years
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