Article
Combined Simulation and Mutation Studies to Elucidate Selectivity of Unsubstituted Amphetamine-like Cathinones at the Dopamine Transporter.
Molecular informatics - 1 May 2017
Seddik Amir, Geerke Daan P, Stockner Thomas, Holy Marion, Kudlacek Oliver, Cozzi Nicholas V, Ruoho Arnold E, Sitte Harald H, Ecker Gerhard F
Abstract excerpt
The dopamine and serotonin transporter proteins (DAT, SERT) play a vital role in behavior and mental illness. Although their substrate transport has been studied extensively, the molecular basis of their selectivity is not completely understood yet. In this study, we exploit molecular dynamics simulations combined with mutagenesis studies to shed light on the driving factors for DAT-over-SERT selectivity of a set...
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