ArticleComputational biology and chemistry2009
A virtual screening study of the acetylcholine binding protein using a relaxed-complex approach.
Article in Computational biology and chemistry, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 37 citations in OpenAlex.
- Chimeric Approach to Identify Molecular Determinants of Nicotinic Acetylcholine Receptors.International journal of molecular sciences · 2026Review
- HSV1 glycoprotein D utilizes an LY6-like binding domain to inhibit alpha7 nicotinic receptors.Npj viruses · 2025Article
- Multi-Body Interactions in Molecular Docking Program Devised with Key Water Molecules in Protein Binding Sites.Molecules (Basel, Switzerland) · 2018Article
- Identification by virtual screening and functional characterisation of novel positive and negative allosteric modulators of the α7 nicotinic acetylcholine receptor.Neuropharmacology · 2018Article
- Mapping of the interaction sites of galanthamine: a quantitative analysis through pairwise potentials and quantum chemistry.Journal of computer-aided molecular design · 2012Article
- Protein flexibility in docking and surface mapping.Quarterly reviews of biophysics · 2012Review
- Virtual screening and biological evaluation of inhibitors targeting the XPA-ERCC1 interaction.PloS one · 2012Article
- Acetylcholine-binding protein in the hemolymph of the planorbid snail Biomphalaria glabrata is a pentagonal dodecahedron (60 subunits).PloS one · 2012Article
- Discovery of Novel α4β2 Neuronal Nicotinic Receptor Modulators through Structure-Based Virtual Screening.ACS medicinal chemistry letters · 2011Article
- Molecular dynamics simulations and drug discovery.BMC biology · 2011Review
- Molecular recognition in the case of flexible targets.Current pharmaceutical design · 2011Article
- Identification of a negative allosteric site on human α4β2 and α3β4 neuronal nicotinic acetylcholine receptors.PloS one · 2011Article
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
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.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.