Computational chemistry in structure-based solute carrier transporter drug design: Recent advances and future perspectives

G Tu, T Fu, G Zheng, B Xu, R Gou, D Luo… - Journal of chemical …, 2024 - ACS Publications
Solute carrier transporters (SLCs) are a class of important transmembrane proteins that are
involved in the transportation of diverse solute ions and small molecules into cells. There are …

A comparative review on the well-studied GAT1 and the understudied BGT-1 in the brain

M Bhatt, L Gauthier-Manuel, E Lazzarin… - Frontiers in …, 2023 - frontiersin.org
γ-aminobutyric acid (GABA) is the primary inhibitory neurotransmitter in the central nervous
system (CNS). Its homeostasis is maintained by neuronal and glial GABA transporters …

Ligand coupling mechanism of the human serotonin transporter differentiates substrates from inhibitors

R Gradisch, K Schlögl, E Lazzarin, M Niello… - Nature …, 2024 - nature.com
The presynaptic serotonin transporter (SERT) clears extracellular serotonin following
vesicular release to ensure temporal and spatial regulation of serotonergic signalling and …

Dynamic extracellular vestibule of human SERT: Unveiling druggable potential with high-affinity allosteric inhibitors

K Salomon, AM Abramyan, P Plenge… - Proceedings of the …, 2023 - National Acad Sciences
The serotonin transporter (SERT) tightly regulates synaptic serotonin levels and has been
the primary target of antidepressants. Binding of inhibitors to the allosteric site of human …

Molecular Photoswitches Regulating the Activity of the Human Serotonin Transporter

NK Singer, L González, A Monari - The Journal of Physical …, 2023 - ACS Publications
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 …

Alternating access of a bacterial homolog of neurotransmitter: sodium symporters determined from AlphaFold2 ensembles and DEER spectroscopy

AC Schwartz, RA Stein, E Gil-Iturbe, M Quick… - Proceedings of the …, 2024 - pnas.org
Neurotransmitter: sodium symporters (NSSs) play critical roles in neural signaling by
regulating neurotransmitter uptake into cells powered by sodium electrochemical gradients …

The effects of n-linked glycosylation on slc6 transporters

MC Chan, D Shukla - Journal of Chemical Information and …, 2023 - ACS Publications
Membrane transporters of the solute carrier 6 (SLC6) family mediate various physiological
processes by facilitating the translocation of amino acids, neurotransmitters, and other …

Free energy profile of the substrate‐induced occlusion of the human serotonin transporter

L Alves da Silva, E Lazzarin, R Gradisch… - Journal of …, 2024 - Wiley Online Library
The serotonin transporter (SERT) is a member of the Solute Carrier 6 (SLC6) family and is
responsible for maintaining the appropriate level of serotonin in the brain. Dysfunction of …

[HTML][HTML] Probing binding and occlusion of substrate in the human creatine transporter‐1 by computation and mutagenesis

A Clarke, CV Farr, A El‐Kasaby, D Szöllősi… - Protein Science: a …, 2024 - ncbi.nlm.nih.gov
In chordates, energy buffering is achieved in part through phosphocreatine, which requires
cellular uptake of creatine by the membrane‐embedded creatine transporter …

Bioisosteric analogs of MDMA: Improving the pharmacological profile?

AS Alberto‐Silva, S Hemmer, HA Bock… - Journal of …, 2024 - Wiley Online Library
Methylenedioxymethamphetamine (MDMA,'ecstasy') is re‐emerging in clinical settings as a
candidate for the treatment of specific neuropsychiatric disorders (eg post‐traumatic stress …