66931-56-4Relevant academic research and scientific papers
1-(2-Chlorobenzyloxy)-3-[1,2,3]triazol-1-yl-propan-2-ol Derivatives: Synthesis, Characterization, and DFT-Based Descriptors Analysis
Román-Maldonado, Eloisa,Reyes, Horacio,Sanchez-Carmona, Miguel A.,González-Rivas, Nelly,Cuevas-Ya?ez, Erick
, (2017)
A novel series of 1-(2-chlorobenzyloxy)-3-[1,2,3]triazol-1-yl-propan-2-ol derivatives was designed and synthesized using copper catalyzed alkyne-azide cycloaddition in the key step. Theoretical investigation of molecular and electronic properties by means
Identification of a novel selective serotonin reuptake inhibitor by coupling monoamine transporter-based virtual screening and rational molecular hybridization
Nolan, Tammy L.,Lapinsky, David J.,Talbot, Jeffery N.,Indarte, Martn,Liu, Yi,Manepalli, Sankar,Geffert, Laura M.,Amos, Mary Ellen,Taylor, Phillip N.,Madura, Jeffry D.,Surratt, Christopher K.
, p. 544 - 552 (2014)
Ligand virtual screening (VS) using the vestibular binding pocket of a three-dimensional (3-D) monoamine transporter (MAT) computational model followed by in vitro pharmacology led to the identification of a human serotonin transporter (hSERT) inhibitor with modest affinity (hSERT Ki= 284 nM). Structural comparison of this VS-elucidated compound, denoted MI-17, to known SERT ligands led to the rational design and synthesis of DJLDU-3-79, a molecular hybrid of MI-17 and dual SERT/5-HT1Areceptor antagonist SSA-426. Relative to MI-17, DJLDU-3-79 displayed 7-fold improvement in hSERT binding affinity and a 3-fold increase in [3H]-serotonin uptake inhibition potency at hSERT-HEK cells. This hybrid compound displayed a hSERT:hDAT selectivity ratio of 50:1 and a hSERT:hNET (human norepinephrine transporter) ratio of >200:1. In mice, DJLDU-3-79 decreased immobility in the tail suspension test comparable to the SSRI fluvoxamine, suggesting that DJLDU-3-79 may possess antidepressant properties. This proof of concept study highlights MAT virtual screening as a powerful tool for identifying novel inhibitor chemotypes and chemical fragments for rational inhibitor design.
2-(arylalkyloxymethyl)morpholines and the central nervous system compositions
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, (2008/06/13)
The present invention relates to new 2-(arylalkyloxymethyl)morpholine derivatives, the preparation thereof and their application as drugs which are useful in the treatment of disorders of the central nervous system. The 2-(arylalkyloxymethyl)morpholine derivatives according to the invention correspond to the general formula (I): STR1 in which: Ar denotes an aromatic group and more especially the following radicals: STR2 in the case where Ar denotes a phenyl radical and R denotes a hydrogen atom, an alkyl, alkoxy or halogen group, a trifluoromethyl radical, a nitro or amino group, a hydroxy group or an arylalkyloxy group.
