Park, Min-Sun published the artcileEvaluating Docking Methods for Prediction of Binding Affinities of Small Molecules to the G Protein βγ Subunits, Synthetic Route of 72835-26-8, the main research area is docking mol G protein betagamma subunit.
Several studies have suggested that disrupting interactions of the G protein βγ subunits with downstream binding partners might be a valuable study for pharmaceutical development. Recently, small mols. have been found which bind to Gβγ with high apparent affinity in an ELISA, have demonstrated selective inhibition of interactions of Gβγ with downstream signaling partners, and have been shown to increase antinociceptive effects of morphine and inhibit inflammation in vivo. In this paper we examine several docking and scoring protocols for estimating binding affinities for a set of 830 ligands from the NCI diversity set to the Gβ1γ2 subunit and compared these with IC50s measured in a competition ELISA with a high-affinity peptidic ligand. The best-performing docking protocol used a consensus score and ensemble docking and resulted in a 6-fold enrichment of high-affinity compounds in the top-ranked 5% of the ligand data set.
Journal of Chemical Information and Modeling published new progress about Analgesics. 72835-26-8 belongs to class esters-buliding-blocks, name is (2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl propionate, and the molecular formula is C8H9NO4, Synthetic Route of 72835-26-8.
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