The Electronic Influence on the Active Site-Directed Inhibition of Acetylcholinesterase by N-aryl-Substituted Succinimides
A computational docking approach, in combination withthe Hammett relationship, has been employed to evaluate the electronicinfluence of substituents on ligand binding and the activesite-directed inhibitory potency on acetylcholinesterase using nineN-aryl-substituted succinimides. Our results indicat...
| Autores: | , , , , , |
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| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2007 |
| País: | México |
| Recursos: | Instituto Politécnico Nacional |
| Repositorio: | Redalyc-IPN |
| OAI Identifier: | oai:redalyc.org:47551410 |
| Acesso em linha: | https://www.redalyc.org/articulo.oa?id=47551410 |
| Access Level: | acceso abierto |
| Palavra-chave: | Multidisciplinaria (Ciencias Naturales y Exactas) aryl Docking substituted succinimides Acetylcholinesterase |
| Resumo: | A computational docking approach, in combination withthe Hammett relationship, has been employed to evaluate the electronicinfluence of substituents on ligand binding and the activesite-directed inhibitory potency on acetylcholinesterase using nineN-aryl-substituted succinimides. Our results indicate that electronwithdrawinggroups attached to benzene moiety of the compoundsfavor the inhibitory potency while electron-donating groups do not.This fact was confirmed by performing kinetic experiments on acetylcholinesterasefrom Electrophorus electricus; the experimentsshowed that para-substituted-NO2 compound inhibits better thanpara-substituted-OMe and H derivatives. This approach may be usefulfor the rationalization of drugs design, as well as the mechanismof the active site. |
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