All Outputs (4)

Structure-based design, synthesis and evaluation of a novel family of PEX5-PEX14 interaction inhibitors against Trypanosoma (2022)
Journal Article
Napolitano, V., Mróz, P., Marciniak, M., Kalel, V. C., Softley, C. A., Janna Olmos, J. D., …Dubin, G. (2022). Structure-based design, synthesis and evaluation of a novel family of PEX5-PEX14 interaction inhibitors against Trypanosoma. European Journal of Medicinal Chemistry, 243, Article 114778. https://doi.org/10.1016/j.ejmech.2022.114778

Trypanosomiases are neglected tropical diseases caused by Trypanosoma (sub)species. Available treatments are limited and have considerable adverse effects and questionable efficacy in the chronic stage of the disease, urgently calling for the identif... Read More about Structure-based design, synthesis and evaluation of a novel family of PEX5-PEX14 interaction inhibitors against Trypanosoma.

Small molecule mediated inhibition of protein cargo recognition by peroxisomal transport receptor PEX5 is toxic to Trypanosoma (2022)
Journal Article
Napolitano, V., Softley, C. A., Blat, A., Kalel, V. C., Schorpp, K., Siebenmorgen, T., …Dubin, G. (in press). Small molecule mediated inhibition of protein cargo recognition by peroxisomal transport receptor PEX5 is toxic to Trypanosoma. Scientific reports, 12(1), Article 14705. https://doi.org/10.1038/s41598-022-18841-1

Trypanosomiases are life-threatening infections of humans and livestock, and novel effective therapeutic approaches are needed. Trypanosoma compartmentalize glycolysis into specialized organelles termed glycosomes. Most of the trypanosomal glycolytic... Read More about Small molecule mediated inhibition of protein cargo recognition by peroxisomal transport receptor PEX5 is toxic to Trypanosoma.

19F-NMR Unveils the Ligand-Induced Conformation of a Catalytically Inactive Twisted Homodimer of tRNA–Guanine Transglycosylase (2022)
Journal Article
Nguyen, A., Gemmecker, G., Softley, C. A., Movsisyan, L. D., Pfaffeneder, T., Heine, A., …Klebe, G. (2022). 19F-NMR Unveils the Ligand-Induced Conformation of a Catalytically Inactive Twisted Homodimer of tRNA–Guanine Transglycosylase. ACS chemical biology, 17(7), 1745-1755. https://doi.org/10.1021/acschembio.2c00080

Understanding the structural arrangements of protein oligomers can support the design of ligands that interfere with their function in order to develop new therapeutic concepts for disease treatment. Recent crystallographic studies have elucidated a... Read More about 19F-NMR Unveils the Ligand-Induced Conformation of a Catalytically Inactive Twisted Homodimer of tRNA–Guanine Transglycosylase.

Computer-Aided Design and Synthesis of a New Class of PEX14 Inhibitors: Substituted 2,3,4,5-Tetrahydrobenzo[F][1,4]oxazepines as Potential New Trypanocidal Agents (2021)
Journal Article
Fino, R., Lenhart, D., Kalel, V. C., Softley, C. A., Napolitano, V., Byrne, R., …Popowicz, G. M. (2021). Computer-Aided Design and Synthesis of a New Class of PEX14 Inhibitors: Substituted 2,3,4,5-Tetrahydrobenzo[F][1,4]oxazepines as Potential New Trypanocidal Agents. Journal of Chemical Information and Modeling, 61(10), 5256-5268. https://doi.org/10.1021/acs.jcim.1c00472

African and American trypanosomiases are estimated to affect several million people across the world, with effective treatments distinctly lacking. New, ideally oral, treatments with higher efficacy against these diseases are desperately needed. Pero... Read More about Computer-Aided Design and Synthesis of a New Class of PEX14 Inhibitors: Substituted 2,3,4,5-Tetrahydrobenzo[F][1,4]oxazepines as Potential New Trypanocidal Agents.