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
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
