714275-89-5Relevant academic research and scientific papers
Investigation of mechanism-based thrombin inhibitors: Implications of a highly conserved water molecule for the binding of coumarins within the S pocket
Frederick, Raphael,Charlier, Caroline,Robert, Severine,Wouters, Johan,Masereel, Bernard,Pochet, Lionel
, p. 2017 - 2021 (2007/10/03)
The synthesis of novel coumarins bearing on the lateral side chain in the 3-position an amine or a guanidine group is described. In vitro evaluation highlighted 14d which possesses a meta aniline side chain as a very potent THR inhibitor. Surprisingly, the introduction of a guanidine moiety always led to a decrease in THR inhibiting properties. We, thus, used docking experiments to rationalize the SAR in the series. This study showed the crucial role of a conserved water molecule in the specificity pocket of THR during docking simulation in order to explain the inactivity of guanidine derivatives.
Design, synthesis and evaluation of potential inhibitors of HIV gp120-CD4 interactions
Boussard, Cyrille,Klimkait, Thomas,Mahmood, Naheed,Pritchard, Martin,Gilbert, Ian H.
, p. 2673 - 2676 (2007/10/03)
This paper describes an approach to prevent HIV-cell fusion by disrupting the interaction between HIV protein gp120 and CD4 receptor. The CD4 residues Phe43 and Arg59 make important interactions with gp120. Small molecule analogues were made to mimic the crucial features of these residues. The analogues were assayed using a cellular 'FIGS' assay to measure inhibition of cell fusion and caused some inhibition.
