ArticleScientific reports2014
A crystal structure-guided rational design switching non-carbohydrate inhibitors' specificity between two β-GlcNAcase homologs.
Article in Scientific reports, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Metabolic profiling defines glioblastoma subtypes with distinct prognoses and therapeutic vulnerabilities.Neuro-oncology · 2026Article
- Discovery of Pyrroloquinazoline-1,3-diamines as Dual-function Insecticide Candidates Targeting β-N-acetyl-D-hexosaminidase.Current medicinal chemistry · 2026Article
- Twisting, Hydrogen Bonding, Exciplex Formation, and Charge Transfer. What Makes a Bright Fluorophore Not So Bright?The Journal of organic chemistry · 2025Article
- Structure-guided computational insecticide discovery targetingJournal of biomolecular structure & dynamics · 2024Article
- spJournal of enzyme inhibition and medicinal chemistry · 2022Article
- Computational Study for the Unbinding Routes of β-International journal of molecular sciences · 2019Article
- Modification of the Thioglycosyl-Naphthalimides as Potent and Selective Human O-GlcNAcase Inhibitors.ACS medicinal chemistry letters · 2018Article
- Design and synthesis of naphthalimide group-bearing thioglycosides as novel β-N-acetylhexosaminidases inhibitors.Journal of enzyme inhibition and medicinal chemistry · 2018Article
- Glycoside hydrolase family 18 and 20 enzymes are novel targets of the traditional medicine berberine.The Journal of biological chemistry · 2018Article
- Discovering protein-ligand chalcogen bonding in the protein data bank using endocyclic sulfur-containing heterocycles as ligand search subsets.Journal of molecular modeling · 2017Article
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Authors and funding
8 authors.
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Abstract
Selective inhibition of function-specific β-GlcNAcase has great potential in terms of drug design and biological research. The symmetrical bis-naphthalimide M-31850 was previously obtained by screening for specificity against human glycoconjugate-lytic β-GlcNAcase. Using protein-ligand co-crystallization and molecular docking, we designed an unsymmetrical dyad of naphthalimide and thiadiazole, Q2, that changes naphthalimide specificity from against a human glycoconjugate-lytic β-GlcNAcase to against insect and bacterial chitinolytic β-GlcNAcases. The crystallographic and in silico studies reveal that the naphthalimide ring can be utilized to bind different parts of these enzyme homologs, providing a new starting point to design specific inhibitors. Moreover, Q2-induced closure of the substrate binding pocket is the structural basis for its 13-fold increment in inhibitory potency. Q2 is the first non-carbohydrate inhibitor against chitinolytic β-GlcNAcases. This study provides a useful example of structure-based rationally designed inhibitors as potential pharmaceuticals or pesticides.
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