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. 2013 Jun;32(5-6):409-413.
doi: 10.1002/minf.201300013. Epub 2013 Jun 12.

Probing the Selectivity of Monoamine Transporter Substrates by Means of Molecular Modeling

Amir Seddik  1 , Marion Holy, René Weissensteiner, Barbara Zdrazil, Harald H Sitte, Gerhard F Ecker
Affiliations
Free PMC article

Probing the Selectivity of Monoamine Transporter Substrates by Means of Molecular Modeling

Amir Seddik et al. Mol Inform. 2013 Jun.
Free PMC article
No abstract available

Keywords: Common scaffold clustering; Docking; Dopamine transporter (DAT); Fenfluramine; Serotonin transporter (SERT); Substrate selectivity.

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Figures

Figure 1
Figure 1
Selectivity plot with numbers corresponding to Table 1. Compounds with similar SERT/DAT affinity are located around the middle diagonal line, while compounds in the upper left corner and lower right corner are DAT and SERT-selective, respectively.
Figure 2
Figure 2
Uptake inhibition by (S)-fenfluramine in HEK293 cells stably expressing YFP-tagged DAT and SERT. Uptake was inhibited by increasing concentrations of fenfluramine as indicated. The concentration of tritiated substrates was 0.15 µM in the case of [3H]5HT while 0.1 µM was used for [3H]DA. Data are shown as means±SEM of three (DAT) or four (SERT) independent experiments carried out in triplicate.
Figure 3
Figure 3
Overlay of the selected fenfluramine (SFF) poses in the substrate binding site of hSERT and hDAT with a T439(O)-F(SFF) distance of 3.5 Å.
See this image and copyright information in PMC

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