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Development of Prolinol Containing Inhibitors of Hypoxanthine–Guanine–Xanthine Phosphoribosyltransferase: Rational Structure-Based Drug Design
Journal of Medicinal Chemistry 2024: Early View
Inhibition of hypoxanthine–guanine–xanthine phosphoribosyltransferase activity decreases the pool of 6-oxo and 6-amino purine nucleoside monophosphates required for DNA and RNA synthesis, resulting in a reduction in cell growth. Therefore, inhibitors of this enzyme have potential to control infections, caused by Plasmodium falciparum and Plasmodium vivax, Trypanosoma brucei, Mycobacterium tuberculosis, and Helicobacter pylori. Five compounds synthesized here that contain a purine base covalently linked by a prolinol group to one or two phosphonate groups have Ki values ranging from 3 nM to >10 μM, depending on the structure of the inhibitor and the biological origin of the enzyme. X-ray crystal structures show that, on binding, these prolinol-containing inhibitors stimulated the movement of active site loops in the enzyme. Against TBr in cell culture, a prodrug exhibited an EC50 of 10 μM. Thus, these compounds are excellent candidates for further development as drug leads against…
Bioorthogonal Cycloadditions of C3-Trifluoromethylated 1,2,4-Triazines with trans-Cyclooctenes
Chemistry - A European Journal 2024: Early View
HIV-1 Infection Reduces NAD Capping of Host Cell snRNA and snoRNA
ACS Chemical Biology 2024: Early View
Learning to design protein-protein interactions with enhanced generalization
12th International Conference on Learning Representations (ICLR), May 7-11, 2024 in Vienna, 1-26, ICLR (2024)