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- W3118389567 abstract "Abstract G-protein coupled receptors are important pharmacological targets. Despite substantial progress, important questions still remain concerning the details of activation: how can a ligand act as an agonist in one receptor, but as an antagonist in a homologous receptor, and how can agonists activate a receptor despite lacking polar functional groups able to interact with helix 5? Studying vortioxetine, an important multimodal antidepressant drug, may elucidate both questions. Herein, we present a thorough in silico analysis of vortioxetine binding to 5-HT 1A , 5-HT 1B , and 5-HT 7 receptors and compare to available experimental data. We are able to rationalize the differential mode of action of vortioxetine at different receptors, but also, in the case of the 5-HT 1A receptor, we observe the initial steps of activation suggesting that interaction with helix 5 does not necessarily require a hydrogen bond as previously suggested. The results extend our current understanding of agonist and antagonist action at GPCRs." @default.
- W3118389567 created "2021-01-18" @default.
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- W3118389567 date "2021-01-06" @default.
- W3118389567 modified "2023-10-16" @default.
- W3118389567 title "Binding and activation of serotonergic G-protein coupled receptors by the multimodal antidepressant vortioxetine" @default.
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- W3118389567 doi "https://doi.org/10.1101/2021.01.05.425370" @default.
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