35607-19-3Relevant academic research and scientific papers
3-chlorotyramine acting as ligand of the D2 dopamine receptor. Molecular modeling, synthesis and D2 receptor affinity
Angelina, Emilio,Andujar, Sebastian,Moreno, Laura,Garibotto, Francisco,Prraga, Javier,Peruchena, Nelida,Cabedo, Nuria,Villecco, Margarita,Cortes, Diego,Enriz, Ricardo D.
, p. 28 - 43 (2015)
We synthesized and tested 3-chlorotyramine as a ligand of the D2 dopamine receptor. This compound displayed a similar affinity by this receptor to that previously reported for dopamine. In order to understand further the experimental results we performed a molecular modeling study of 3-chlorotyramine and structurally related compounds. By combining molecular dynamics simulations with semiempirical (PM6), ab initio and density functional theory calculations, a simple and generally applicable procedure to evaluate the binding energies of these ligands interacting with the D2 dopamine receptors is reported here. These results provided a clear picture of the binding interactions of these compounds from both structural and energetic view points. A reduced model for the binding pocket was used. This approach allowed us to perform more accurate quantum mechanical calculations as well as to obtain a detailed electronic analysis using the Quantum Theory of Atoms in Molecules (QTAIM) technique. Molecular aspects of the binding interactions between ligands and the D2 dopamine receptor are discussed in detail. A good correlation between the relative binding energies obtained from theoretical calculations and experimental IC50 values was obtained. These results allowed us to predict that 3-chlorotyramine possesses a significant affinity by the D2-DR. Our theoretical predictions were experimentally corroborated when we synthesized and tested 3-chlorotyramine which displayed a similar affinity by the D2-DR to that reported for DA.
Near-Infrared Heavy-Atom-Modified Fluorescent Dyes for Base-Calling in DNA-Sequencing Applications Using Temporal Discrimination
Flanagan Jr., James H.,Owens, Clyde V.,Romero, Sarah E.,Waddell, Emanuel,Kahn, Shaheer H.,Hammer, Robert P.,Soper, Steven A.
, p. 2676 - 2684 (2007/10/03)
A series of near-IR fluorescent dyes were prepared which contained an intramolecular heavy atom for altering the fluorescence lifetimes to produce a set of probes appropriate for base-calling in a single-lane DNA sequencing format. The heavy-atom modifica
