Keywords
Molecular docking
Vesicular transport protein VMAT2
Tardive dyskinesia
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Abstract
Objective: To analyze in silico the potential properties of the monoterpene rose oxide (RO) on molecular targets potentially related to tardive dyskinesia (TD). Methods: Molecular docking studies were performed, encompassing steps of identifying interaction sites related to five distinct proteins associated with potential mechanisms of action and therapeutics for TD, namely: vesicular monoamine transporter type-2 (VMAT2), dopaminergic D2, GABAergic-A (GABA-A), glutamatergic NMDA, and muscarinic M1 receptors; investigation of ligand "poses" on receptor proteins; and investigation of the affinity between ligands and molecular targets, measured by binding energy, comparatively. Results: Molecular docking indicated potential interaction capacity: RO with amino acid residues present in the binding pockets of VMAT2, and of GABA-A, dopaminergic-D2, and cholinergic-M1 receptors. Results indicated a potential capacity for interaction with VMAT2, with a binding affinity profile similar to that of valbenazine. Conclusion: The in silico results observed regarding the action of OR on the vesicular transporter point to a potential resource, to be investigated, in the pharmacotherapy of DT.
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