Computer Simulation of Molecular Interaction Between Baclofen and the GABA B Receptor

In our previous work [1], we have reconstructed the spatial structure of a full-size GABA_B 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 GABA_B1 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 GABA_B 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 GABA_B receptor.

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