In our previous work [1], we have reconstructed the spatial structure of a full-size GABAB receptor using computer simulation. Considering the fact that baclofen is a selective agonist of this receptor, we attempted to search for binding sites of the molecule of this agent with the extracellular domain of a GABAB1 receptor subunit, assessed the molecular dynamics of their interaction, and calculated the energy of nonvalent interactions between the receptor and agonist molecule under study. A molecular docking approach used to estimate interactions between baclofen and the GABAB receptor extracellular domain allowed us to choose three sites for possible binding of the baclofen molecule to the receptor. Using molecular dynamics simulation, we identified two sites capable of providing stable coupling of baclofen with the GABAB receptor.
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11 August 2017
An erratum to this article has been published.
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An erratum to this article is available at https://doi.org/10.1007/s11062-017-9651-9.
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Naumenko, A.M., Shapoval, L.M., Nyporko, A.Y. et al. Computer Simulation of Molecular Interaction Between Baclofen and the GABAB Receptor. Neurophysiology 49, 2–7 (2017). https://doi.org/10.1007/s11062-017-9623-0
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DOI: https://doi.org/10.1007/s11062-017-9623-0