Computational studies on biological macromolecules like AChE can be directed at the comprehension of the basic functions of the system, but also at the interpretation of ligand/macromolecule modes of interaction. The latter, in turn, can be aimed at the discovery of new chemical entities able to bind to the protein for therapeutic purposes. Here, we present some of our studies, where we applied different techniques, i.e. docking simulation, molecular dynamics, and virtual screening, to the study of AChE inhibitors contacting the “peripheral anionic site” of the enzyme supposed to be involved in Alzheimer's amyloid β protein aggregation.

Computational approaches to the study of dual-site and peripheral site binding ache inhibitors

RECANATINI, MAURIZIO;CAVALLI, ANDREA;BOTTEGONI, GIOVANNI
2005

Abstract

Computational studies on biological macromolecules like AChE can be directed at the comprehension of the basic functions of the system, but also at the interpretation of ligand/macromolecule modes of interaction. The latter, in turn, can be aimed at the discovery of new chemical entities able to bind to the protein for therapeutic purposes. Here, we present some of our studies, where we applied different techniques, i.e. docking simulation, molecular dynamics, and virtual screening, to the study of AChE inhibitors contacting the “peripheral anionic site” of the enzyme supposed to be involved in Alzheimer's amyloid β protein aggregation.
2005
8th International Meeting on Cholinesterases
414
415
Recanatini M.; Cavalli A.; Bottegoni G.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/22183
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