ArticleBioorganic & medicinal chemistry2010
Virtual fragment screening for novel inhibitors of 6-phosphogluconate dehydrogenase.
Article in Bioorganic & medicinal chemistry, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Structure ofInternational journal of molecular sciences · 2023Article
- 6-Phosphogluconate dehydrogenase and its crystal structures.Acta crystallographica. Section F, Structural biology communications · 2022Review
- Computational approaches for drug discovery against trypanosomatid-caused diseases.Parasitology · 2020Review
- Evaluation of Antigens for Development of a Serological Test for Human African Trypanosomiasis.PloS one · 2016Article
- Proteome scale comparative modeling for conserved drug and vaccine targets identification in Corynebacterium pseudotuberculosis.BMC genomics · 2014Article
- IspE inhibitors identified by a combination of in silico and in vitro high-throughput screening.PloS one · 2012Article
- Novel lipophilic acetohydroxamic acid derivatives based on conformationally constrained spiro carbocyclic 2,6-diketopiperazine scaffolds with potent trypanocidal activity.Journal of medicinal chemistry · 2011Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
The enzyme 6-phosphogluconate dehydrogenase is a potential drug target for the parasitic protozoan Trypanosoma brucei, the causative organism of human African trypanosomiasis. This enzyme has a polar active site to accommodate the phosphate, hydroxyl and carboxylate groups of the substrate, 6-phosphogluconate. A virtual fragment screen was undertaken of the enzyme to discover starting points for the development of inhibitors which are likely to have appropriate physicochemical properties for an orally bioavailable compound. A virtual screening library was developed, consisting of compounds with functional groups that could mimic the phosphate group of the substrate, but which have a higher pKa. Following docking, hits were clustered and appropriate compounds purchased and assayed against the enzyme. Three fragments were identified that had IC50 values in the low micromolar range and good ligand efficiencies. Based on these initial hits, analogues were procured and further active compounds were identified. Some of the fragments identified represent potential starting points for a medicinal chemistry programme to develop potent drug-like inhibitors of the enzyme.
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