Allosteric Binding of MDMA to the Human Serotonin Transporter (hSERT) via Ensemble Binding Space Analysis with ΔG Calculations, Induced Fit Docking and Monte Carlo Simulations

Despite the recent promising results of MDMA (3,4-methylenedioxy-methamphetamine) as a psychotherapeutic agent and its history of misuse, little is known about its molecular mode of action. MDMA enhances monoaminergic neurotransmission in the brain and its valuable psychoactive effects are associate...

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Detalles Bibliográficos
Autores principales: Islas, Ángel A., Scior, Thomas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9099856/
https://www.ncbi.nlm.nih.gov/pubmed/35566327
http://dx.doi.org/10.3390/molecules27092977

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9099856/
https://www.ncbi.nlm.nih.gov/pubmed/35566327
http://dx.doi.org/10.3390/molecules27092977

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