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- W2593505973 abstract "In continuation of our screening [1] aimed at the identification of natural inhibitors of Glyceraldehyde-3-phosphate-dehydrogenase from Trypanosoma brucei (TbGAPDH), a commercial natural product database (Phytolab GmbH) was examined in silico by pharmacophore based virtual screening and molecular docking. Experimental validation of the in silico hits was carried out by a photometric enzyme inhibition assay with recombinant TbGAPDH [1]. Virtual screening of the mentioned database (1100 molecules) against GAPDH of various parasites resulted in the identification of 18 potential hits. Noteworthy, six silybin-related flavolignans occurring in Silybum marianum (Asteraceae) were among the in silico hits. The enzyme assay proved one of them, 2, 3-dehydrosilybin A 1 to inhibit the enzyme quite efficiently (≈50% inhibition at 75 µM) while most others (silybin B, isosilybins A and B as well as silychristin) did not show any inhibition. The fact that 1, and only to a lesser extent its enantiomer 2 (Fig. 1), showed inhibitory activity, promises insight into a highly specific mechanism of inhibition. The EC50 values for 1 and 2 were determined at 31.6 and 43.7 µM. Maximum inhibition by higher concentrations of 1 was about 60% but only about 25% by 2, due to poor solubility. 2,3-dehydrosilybin A may thus be a potential lead structure for further inhibitor design and mechanistic studies. Evaluation of the antitrypanosomal activity in cellular tests is in progress." @default.
- W2593505973 created "2017-03-16" @default.
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- W2593505973 date "2015-11-25" @default.
- W2593505973 modified "2023-10-14" @default.
- W2593505973 title "2, 3-dehydrosilybin: A new potent inhibitor of Glyceraldehyde-3-phosphate-dehydrogenase from Trypanosoma brucei identified by in silico screening and an enzyme inhibition assay" @default.
- W2593505973 doi "https://doi.org/10.1055/s-0035-1565343" @default.
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