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Journal of the Mexican Chemical Society

Print version ISSN 1870-249X


GUEVARA-SALAZAR, J. Alberto et al. The Electronic Influence on the Active Site-Directed Inhibition of Acetylcholinesterase by N-aryl-Substituted Succinimides. J. Mex. Chem. Soc [online]. 2007, vol.51, n.4, pp.222-227. ISSN 1870-249X.

A computational docking approach, in combination with the Hammett relationship, has been employed to evaluate the electronic influence of substituents on ligand binding and the active site-directed inhibitory potency on acetylcholinesterase using nine N-aryl-substituted succinimides. Our results indicate that electron-withdrawing groups attached to benzene moiety of the compounds favor the inhibitory potency while electron-donating groups do not. This fact was confirmed by performing kinetic experiments on acetylcholinesterase from Electrophorus electricus; the experiments showed that para-substituted-NO2 compound inhibits better than para-substituted-OMe and -H derivatives. This approach may be useful for the rationalization of drugs design, as well as the mechanism of the active site.

Keywords : Acetylcholinesterase; Hammett Relationship; Docking; N-aryl-substituted-succinimides.

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