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View article: Structure-based optimization and binding assays for discovery of tau PET radiotracers: synthesis and in vivo evaluation of [<sup>11</sup>C]Z-3272
Structure-based optimization and binding assays for discovery of tau PET radiotracers: synthesis and in vivo evaluation of [<sup>11</sup>C]Z-3272 Open
Human tau protein has six isoforms, differing in the number of microtubule-binding repeats. Progressive supranuclear palsy (PSP) and corticobasal degeneration (CBD) are primarily 4-repeat (4R)-tauopathies, and Alzheimer’s disease (AD) and …
View article: Bespoke library docking for 5-HT2A receptor agonists with antidepressant activity
Bespoke library docking for 5-HT2A receptor agonists with antidepressant activity Open
There is considerable interest in screening ultralarge chemical libraries for ligand discovery, both empirically and computationally1–4. Efforts have focused on readily synthesizable molecules, inevitably leaving many chemotypes unexplored…
View article: Factors influencing delays in the diagnosis and treatment of bipolar disorder in adolescents and young adults: A systematic scoping review.
Factors influencing delays in the diagnosis and treatment of bipolar disorder in adolescents and young adults: A systematic scoping review. Open
Introduction Bipolar Disorder (BD) is a complex psychiatric condition that typically manifests during late adolescence and early adulthood. Over the past two decades, international studies have reported that BD often goes unrecognized and …
View article: Small vs. Large Library Docking for Positive Allosteric Modulators of the Calcium Sensing Receptor
Small vs. Large Library Docking for Positive Allosteric Modulators of the Calcium Sensing Receptor Open
Drugs acting as positive allosteric modulators (PAMs) to enhance the activation of the calcium sensing receptor (CaSR) and to suppress parathyroid hormone (PTH) secretion can treat hyperparathyroidism but suffer from side effects including…
View article: Structure-based discovery of CFTR potentiators and inhibitors
Structure-based discovery of CFTR potentiators and inhibitors Open
The cystic fibrosis transmembrane conductance regulator (CFTR) is a crucial ion channel whose loss of function leads to cystic fibrosis, while its hyperactivation leads to secretory diarrhea. Small molecules that improve CFTR folding (corr…
View article: CCDC 2093535: Experimental Crystal Structure Determination
CCDC 2093535: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2093536: Experimental Crystal Structure Determination
CCDC 2093536: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2093770: Experimental Crystal Structure Determination
CCDC 2093770: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2093534: Experimental Crystal Structure Determination
CCDC 2093534: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Structure-Based Design of a Chemical Probe Set for the 5-HT <sub>5A</sub> Serotonin Receptor
Structure-Based Design of a Chemical Probe Set for the 5-HT <sub>5A</sub> Serotonin Receptor Open
The 5-HT5A receptor (5-HT5AR), for which no selective agonists and a few antagonists exist, remains the least understood serotonin receptor. A single commercial antagonist, SB-699551, has been widely used to investigate the 5-HT5AR functio…
View article: Structure-based design of a chemical probe set for the 5-HT<sub>5A</sub> serotonin receptor
Structure-based design of a chemical probe set for the 5-HT<sub>5A</sub> serotonin receptor Open
The 5-HT 5A receptor (5-HT 5A R), for which no selective agonists and only a few antagonists exist, remains the least understood serotonin (5-HT) receptor. A single commercial antagonist (SB-699551) has been widely used to investigate cent…
View article: D 4 dopamine receptor high-resolution structures enable the discovery of selective agonists
D 4 dopamine receptor high-resolution structures enable the discovery of selective agonists Open
Dopamine receptors are G protein-coupled receptors implicated in many neurological disorders. Different families of dopamine receptors are involved in different signaling pathways, so specificity is a key goal of therapeutics. Wang et al. …
View article: Structure-based discovery of opioid analgesics with reduced side effects
Structure-based discovery of opioid analgesics with reduced side effects Open
Morphine is an alkaloid from the opium poppy used to treat pain. The potentially lethal side effects of morphine and related opioids—which include fatal respiratory depression—are thought to be mediated by μ-opioid-receptor (μOR) signallin…
View article: Crystal Structure of an LSD-Bound Human Serotonin Receptor
Crystal Structure of an LSD-Bound Human Serotonin Receptor Open
SummaryThe prototypical hallucinogen LSD acts via serotonin receptors, and here we describe the crystal structure of LSD in complex with the human serotonin receptor 5-HT2B. The complex reveals conformational rearrangements to accommodate …
View article: Structural identification of a hotspot on CFTR for potentiation
Structural identification of a hotspot on CFTR for potentiation Open
Keeping the gate open Cystic fibrosis is a progressive disease that affects lung function and is often fatal. It is caused by mutations in the cystic fibrosis transmembrane conductance regulator (CFTR). One class of mutants impairs ion con…
View article: Corrigendum: Independent Evolution of Strychnine Recognition by Bitter Taste Receptor Subtypes
Corrigendum: Independent Evolution of Strychnine Recognition by Bitter Taste Receptor Subtypes Open
[This corrects the article DOI: 10.3389/fmolb.2018.00009.].
View article: Independent Evolution of Strychnine Recognition by Bitter Taste Receptor Subtypes
Independent Evolution of Strychnine Recognition by Bitter Taste Receptor Subtypes Open
The 25 human bitter taste receptors (hT2Rs) recognize thousands of structurally and chemically diverse bitter substances. The binding modes of human bitter taste receptors hT2R10 and hT2R46, which are responsible for strychnine recognition…
View article: D4_screen_table.csv.gz
D4_screen_table.csv.gz Open
Comma separated values with zincid, smiles, dock score (kcal/mol), heavy atom count for a docking calculation against the dopamine D4 receptor. To be published in nature: Lyu et. al.
View article: D4_benchmark_mols.mol2
D4_benchmark_mols.mol2 Open
Docked poses of 552 confirmed actives and inactives against D4 dopamine receptor. To be published in nature: Lyu et. al.
View article: D<sub>4</sub>dopamine receptor high-resolution structures enable the discovery of selective agonists
D<sub>4</sub>dopamine receptor high-resolution structures enable the discovery of selective agonists Open
A strategy for drug discovery Dopamine receptors are G protein-coupled receptors implicated in many neurological disorders. Different families of dopamine receptors are involved in different signaling pathways, so specificity is a key goal…