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Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor
A series of tetrahydroisoquinolines functionalized with carbamates is reported here as highly selective ligands on the dopamine D2 receptor. These...
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Theoretical models to predict the inhibitory effect of ligands of sphingosine kinase 1 using QTAIM calculations and hydrogen bond dynamic propensity analysis
We report here the results of two theoretical models to predict the inhibitory effect of inhibitors of sphingosine kinase 1 that stand on different...
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Computational design of G Protein-Coupled Receptor allosteric signal transductions
Membrane receptors sense and transduce extracellular stimuli into intracellular signaling responses but the molecular underpinnings remain poorly...
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Computational design of ligand-binding membrane receptors with high selectivity
Accurate modeling and design of protein–ligand interactions have broad applications in cell biology, synthetic biology and drug discovery but remain...
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Determination of key receptor–ligand interactions of dopaminergic arylpiperazines and the dopamine D2 receptor homology model
Interest in structure-based G-protein-coupled receptor (GPCR) ligand discovery is huge, given that almost 30 % of all approved drugs belong to this...
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Tetrahydroisoquinolines acting as dopaminergic ligands. A molecular modeling study using MD simulations and QM calculations
A molecular modeling study on 16 1-benzyl tetrahydroisoquinolines (BTHIQs) acting as dopaminergic ligands was carried out. By combining molecular...
