Molecular modeling and enzymatic studies of the interaction of a choline analogue and acetylcholinesterase

Stefano Alcaro; Luigi Scipione; Francesco Ortuso; Salvatore Posca; Vincenzo Rispoli; Domenicantonio Rotiroti

doi:10.1016/s0960-894x(02)00554-1

Molecular modeling and enzymatic studies of the interaction of a choline analogue and acetylcholinesterase

Bioorg Med Chem Lett. 2002 Oct 21;12(20):2899-905. doi: 10.1016/s0960-894x(02)00554-1.

Authors

Stefano Alcaro¹, Luigi Scipione, Francesco Ortuso, Salvatore Posca, Vincenzo Rispoli, Domenicantonio Rotiroti

Affiliation

¹ Dipartimento di Scienze Farmacobiologiche, Università degli Studi Magna Graecia di Catanzaro, Complesso Ninì Barbieri, Roccelletta di Borgia, Italy.

PMID: 12270172
DOI: 10.1016/s0960-894x(02)00554-1

Abstract

Pivaloyl-choline iodide 1 interactions with acetylcholinesterase (AChE) have been studied by theoretical and enzymatic methods. An integrated computational approach has clearly shown a substrate rather than inhibitory profile for 1. Enzymatic experiments have also supported the same theoretical conclusion indicating that AChE was able to hydrolyze 1 to choline.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Acetylcholinesterase / chemistry*
Amino Acid Sequence
Binding Sites
Chemical Phenomena
Chemistry, Physical
Choline / analogs & derivatives*
Choline / pharmacology*
Hydrolysis
Kinetics
Ligands
Magnetic Resonance Spectroscopy
Models, Molecular
Protein Conformation

Substances

Ligands
Acetylcholinesterase
Choline