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A virtual screening study of the acetylcholine binding protein using a relaxed–complex approach

Paper ID Volume ID Publish Year Pages File Format Full-Text
15318 1403 2009 11 PDF Available
Title
A virtual screening study of the acetylcholine binding protein using a relaxed–complex approach
Abstract

The nicotinic acetylcholine receptor (nAChR) is a member of the ligand-gated ion channel family and is implicated in many neurological events. Yet, the receptor is difficult to target without high-resolution structures. In contrast, the structure of the acetylcholine binding protein (AChBP) has been solved to high resolution, and it serves as a surrogate structure of the extra-cellular domain in nAChR. Here we conduct a virtual screening study of the AChBP using the relaxed–complex method, which involves a combination of molecular dynamics simulations (to achieve receptor structures) and ligand docking. The library screened through comes from the National Cancer Institute, and its ligands show great potential for binding AChBP in various manners. These ligands mimic the known binders of AChBP; a significant subset docks well against all species of the protein and some distinguish between the various structures. These novel ligands could serve as potential pharmaceuticals in the AChBP/nAChR systems.

Keywords
Acetylcholine binding protein; Nicotinic acetylcholine receptor; Relaxed–complex; Molecular dynamics; Docking; Virtual screening
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A virtual screening study of the acetylcholine binding protein using a relaxed–complex approach
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Publisher
Database: Elsevier - ScienceDirect
Journal: Computational Biology and Chemistry - Volume 33, Issue 2, April 2009, Pages 160–170
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us