Molecular simulation study of the unbinding of α-conotoxin [ϒ4E]GID at the α7 and α4β2 neuronal nicotinic acetylcholine receptors

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• 作者：Abishek Suresh¹ ; Andrew Hung ; ¹ ; ^{andrew.hung@rmit.edu.au}
• 关键词：Conotoxins ; Nicotinic acetylcholine receptors ; Molecular-dynamics simulations ; Binding-free energy ; Antagonist ; Umbrella-sampling
• 刊名：Journal of Molecular Graphics and Modelling
• 出版年：2016
• 出版时间：November 2016
• 年：2016
• 卷：70
• 期：Complete
• 页码：109-121
• 全文大小：3400 K
• 卷排序：70

文摘

Conotoxin GID unbinding pathways between alpha7 and alpha4beta2 nicotinic acetylcholine receptor subtypes were identified. Receptor-conotoxin interactions were identified which may explain the difference in potency of GID at alpha7 and alpha4beta2. Single-site mutations were proposed on GID which may enhance its selectivity for the alpha4beta2 receptor subtype.