Literature summary for 1.8.1.12 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

Search for more literature for 1.8.1.12

Application

Application	Comment	Organism
pharmacology	trypanothione reductase plays a central role in the trypanosomatid parasites 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

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

Organism

Organism	UniProt	Comment	Textmining
Trypanosoma cruzi	-	-	-

Substrates and Products (Substrate)

Substrates	Comment Substrates	Organism	Products	Comment (Products)	Rev.	Reac.
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

Synonyms	Comment	Organism
trypanothione reductase	TR	Trypanosoma cruzi
trypanothione-disulfide reductase	-	Trypanosoma cruzi

IC50 Value

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

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Release 2023.1 (January 2023)