Progress of Cryogenics and Isotopes Separation

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The National Conference with international participation on New Cryogenic and Isotope Technologies for Energy and Environment - EnergEn 2018 is organized by the National Research-Development Institute for Cryogenic and Isotopic Technologies - ICSI Rm. Valcea with the scientific participation of the University of Pitesti and the University of Craiova and will be held at Baile Govora, in 2018.
VIRTUAL SCREENING OF TRABENAZINE AND ITS DEUTERATED ANALOGUE AGAINST THE SYNAPTIC VESICULAR AMINE TRANSPORTER Print

 

VIRTUAL SCREENING OF TRABENAZINE AND ITS DEUTERATED ANALOGUE AGAINST THE SYNAPTIC VESICULAR AMINE TRANSPORTER

Radu Tamaian1,2*

1National Research and Development Institute for Cryogenics and Isotopic Technologies - ICSI Rm. Valcea, Uzinei Street no. 4, P.O. Box Râureni 7, 240050, Râmnicu Vâlcea, Romania
2SC Biotech Corp SRL, Uzinei Street no. 4, 240050, Râmnicu Vâlcea, Romania

ABSTRACT

Tetrabenazine (TBZ) and its isotopic isomer, deutetrabenazine (DEU), are both approved, investigational drugs. TBZ is an older drug presently used primarily, for the symptomatic treatment of various hyperkinetic disorders. Its analogue, DEU, is the first deuterated drug recently approved by the US Food and Drug Administration for the treatment of related movement disorders associated with Huntington’s disease. Both TBZ and DEU act as inhibitors of the synaptic vesicular monoamine transporter (VMAT2). The aim of this paper was to use molecular docking, a cheminformatics tool, to virtually screen TBZ and DEU against a homologue model of VMAT2, in order to predict the binding conformations and the binding affinity. Docking results indicates that DEU is a stronger binder than TBZ. However, further studies, including X-ray crystallography, are necessary to elucidate the complete mechanisms of action of TBZ and its deuterated analogue.

Keywords: trabenazine, deutetrabenazine, isotopic isomer, deuterium, docking, VMAT2


 

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*Corresponding author: Radu Tamaian, e-mail: This e-mail address is being protected from spambots. You need JavaScript enabled to view it , phone: +40250732744, fax: +40250732746