Nicotinic receptor pharmacology in silico: Insights and challenges.

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ID: 261031
2020
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Abstract
Nicotinic acetylcholine receptors (nAChR) are homo- or hetero-pentameric ligand-gated ion channels of the Cys-loop superfamily and play important roles in the nervous system and muscles. Studies on nAChR benefit from in silico modeling due to the lack of high-resolution structures for most receptor subtypes and challenges in experiments addressing the complex mechanism of activation involving allosteric sites. Although there is myriad of computational modeling studies on nAChR, the multitude of the methods and parameters used in these studies makes modeling nAChR a daunting task, particularly for the non-experts in the field. To address this problem, the modeling literature on Torpedo nAChR and α7 nAChR were focused on as examples of heteromeric and homomeric nAChR, and the key in silico modeling studies between the years 1995-2019 were concisely reviewed. This was followed by a critical analysis of these studies by comparing the findings with each other and with the emerging experimental and computational data on nAChR. Based on these critical analyses, suggestions were made to guide the future researchers in the field of in silico modeling of nAChR. This article is part of the special issue on 'Contemporary Advances in Nicotine Neuropharmacology'.
Reference Key
gulsevin2020nicotinicneuropharmacology Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Gulsevin, Alican;
Journal Neuropharmacology
Year 2020
DOI
S0028-3908(20)30325-7
URL
Keywords
computational modeling α7 nachr nicotinic acetylcholine receptor allosteric activation ligand-gated ion channel structure modeling

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