Publications
Molecular Photoswitches Regulating the Activity of the Human Serotonin Transporter
- Author(s)
- Nadja K Singer, Leticia González, Antonio Monari
- Abstract
Serotonin is an essential mediator regulating diverse neural processes, and its deregulation is related to the development of debilitating neurological diseases. In particular, the human serotonin transporter (hSERT) is fundamental in completing the synaptic neural cycle by allowing reuptake of serotonin. Its inhibition is particularly attractive, especially as a pharmacological target against depressive syndrome. Here, we analyze, by using long-range molecular dynamic simulations, the behavior of a molecular photoswitch whose cis- and trans-isomers inhibit the hSERT differently. In particular, we evidence the structural and molecular basis behind the higher inhibiting capacity of the cis-isomer, which blocks more efficiently the hSERT conformational cycle, leading to serotonin uptake.
- Organisation(s)
- Department of Theoretical Chemistry, Research Platform Accelerating Photoreaction Discovery
- External organisation(s)
- Vienna Doctoral School in Chemistry (DoSChem), Université Paris-Cité, Centre National De La Recherche Scientifique (CNRS)
- Journal
- The Journal of Physical Chemistry Letters
- Volume
- 14
- Pages
- 10333-10339
- No. of pages
- 7
- ISSN
- 1948-7185
- DOI
- https://doi.org/10.1021/acs.jpclett.3c02655
- Publication date
- 11-2023
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 104017 Physical chemistry, 106045 Theoretical biology
- Keywords
- ASJC Scopus subject areas
- Materials Science(all), Physical and Theoretical Chemistry
- Sustainable Development Goals
- SDG 3 - Good Health and Well-being
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/molecular-photoswitches-regulating-the-activity-of-the-human-serotonin-transporter(7cf3b8b3-ff2b-4076-b17d-2722ce7b5985).html