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Literature summary extracted from

  • Iribarne, F.; Gonzalez, M.; Cerecetto, H.; Aguilera, S.; Tapia, O.; Paulino, M.
    Interaction energies of nitrofurans with trypanothione reductase and glutathione reductase studied by molecular docking (2007), Theochem, 818, 7-22.
No PubMed abstract available

Application

EC Number Application Comment Organism
1.8.1.12 pharmacology trypanothione reductase plays a central role in the trypanosomatid parasite’s defense against oxidative stress, trypanothione reductase is a promising target for antitrypanosomal drugs, binding affinity towards trypanothione reductase and glutathione reductase of nitrofuran derivatives is assessed by standard molecular docking procedures and both, energy and structural output analysis, nitrofuran ligands display a slight preference to bind the closely related human glutathione reductase, they should not be considered as drugs with selective inhibition of trypanothione reductase Trypanosoma cruzi

Inhibitors

EC Number Inhibitors Comment Organism Structure
1.8.1.12 (1E,2E)-3-(5-nitrofuran-2-yl)prop-2-enal N-hexylsemicarbazone
-
 Trypanosoma cruzi
1.8.1.12 (2E)-3-(5-nitrofuran-2-yl)-N-tricyclo[3.3.1.13,7]dec-1-ylprop-2-enamide
-
 Trypanosoma cruzi
1.8.1.12 (2E)-N-hexyl-3-(5-nitrofuran-2-yl)prop-2-enamide
-
 Trypanosoma cruzi
1.8.1.12 5-nitrofuran-2-carbaldehyde N-butylsemicarbazone
-
 Trypanosoma cruzi
1.8.1.12 heptyl (2E)-2-[(2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]hydrazinecarboxylate
-
 Trypanosoma cruzi
1.8.1.12 hexyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinecarboxylate
-
 Trypanosoma cruzi
1.8.1.12 nifurtimox
-
 Trypanosoma cruzi

Organism

EC Number Organism UniProt Comment Textmining
1.8.1.12 Trypanosoma cruzi
-
-
-

Substrates and Products (Substrate)

EC Number Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
1.8.1.12 trypanothione + NADP+ theoretical docking study, energy and structural output analysis is conducted on 72 nitrofuran derivatives in order to search for new and improved trypanothione reductase inhibitors Trypanosoma cruzi trypanothione disulfide + NADPH + H+
-
 ?

Synonyms

EC Number Synonyms Comment Organism
1.8.1.12 trypanothione reductase TR Trypanosoma cruzi
1.8.1.12 trypanothione-disulfide reductase
-
 Trypanosoma cruzi

IC50 Value

EC Number IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
1.8.1.12 0.0021
-
-
 Trypanosoma cruzi (2E)-3-(5-nitrofuran-2-yl)-N-tricyclo[3.3.1.13,7]dec-1-ylprop-2-enamide
1.8.1.12 0.0023
-
-
 Trypanosoma cruzi (2E)-N-hexyl-3-(5-nitrofuran-2-yl)prop-2-enamide
1.8.1.12 0.0036
-
-
 Trypanosoma cruzi hexyl (2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinecarboxylate
1.8.1.12 0.004
-
-
 Trypanosoma cruzi heptyl (2E)-2-[(2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]hydrazinecarboxylate
1.8.1.12 0.0065
-
-
 Trypanosoma cruzi (1E,2E)-3-(5-nitrofuran-2-yl)prop-2-enal N-hexylsemicarbazone
1.8.1.12 0.0078
-
-
 Trypanosoma cruzi nifurtimox
1.8.1.12 0.0085
-
-
 Trypanosoma cruzi 5-nitrofuran-2-carbaldehyde N-butylsemicarbazone