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Literature summary extracted from

  • Sharma, D.; Dada, R.; Tejavath, K.; Rai, P.; Soni, R.; Yaragorla, S.; Bhatt, T.
    A paradigm towards the antimalarial quest in silico identification and biological evaluation of novel inhibitors targeting 1-deoxy-D-xylulose-5-phosphate reductoisomerase (2020), J. Biomol. Struct. Dyn., 38, 295-301 .
    View publication on PubMed

Inhibitors

EC Number Inhibitors Comment Organism Structure
1.1.1.267 3,3-dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one the inhibitor is believed to hamper the captivating step of the synthetic pathway, as a result of which inadequacy of IPP pool will definitely foster the endurance of parasite in the intraerythrocytic stage Plasmodium falciparum
1.1.1.267 4-(1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-2-methylpropyl)-5-methyl-2-(4-nitrophenyl)-1,2-dihydro-3H-pyrazol-3-one
-
 Plasmodium falciparum
1.1.1.267 ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-benzo[b][1,4]diazepine-3-carboxylate the inhibitor is believed to hamper the captivating step of the synthetic pathway, as a result of which inadequacy of IPP pool will definitely foster the endurance of parasite in the intraerythrocytic stage Plasmodium falciparum
1.1.1.267 additional information in silico identification and biological evaluation of inhibitors targeting 1-deoxy-D-xylulose-5-phosphate reductoisomerase, structure-based computational approach and biological evaluation, docking and binding mode estimation and molecular dynamics simulation, overview. Inhibitor screening in different database sources such as ZINC, NCI, ChemDB, PubChem, and Drugbank Plasmodium falciparum

Metals/Ions

EC Number Metals/Ions Comment Organism Structure
1.1.1.267 Mn2+ required Plasmodium falciparum

Natural Substrates/ Products (Substrates)

EC Number Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
1.1.1.267 1-deoxy-D-xylulose 5-phosphate + NADPH + H+ Plasmodium falciparum
-
 2-C-methyl-D-erythritol 4-phosphate + NADP+
-
 ?

Organism

EC Number Organism UniProt Comment Textmining
1.1.1.267 Plasmodium falciparum Q8IKG4
-
-

Substrates and Products (Substrate)

EC Number Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
1.1.1.267 1-deoxy-D-xylulose 5-phosphate + NADPH + H+
-
 Plasmodium falciparum 2-C-methyl-D-erythritol 4-phosphate + NADP+
-
 ?

Temperature Optimum [°C]

EC Number Temperature Optimum [°C] Temperature Optimum Maximum [°C] Comment Organism
1.1.1.267 22
-
 assay at room temperature Plasmodium falciparum

pH Optimum

EC Number pH Optimum Minimum pH Optimum Maximum Comment Organism
1.1.1.267 7.5
-
 assay at Plasmodium falciparum

Cofactor

EC Number Cofactor Comment Organism Structure
1.1.1.267 NADP+
-
 Plasmodium falciparum
1.1.1.267 NADPH
-
 Plasmodium falciparum

IC50 Value

EC Number IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
1.1.1.267 0.00312
-
 pH 7.5, 22°C Plasmodium falciparum 3,3-dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
1.1.1.267 0.04
-
 pH 7.5, 22°C Plasmodium falciparum ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-benzo[b][1,4]diazepine-3-carboxylate
1.1.1.267 0.1
-
 pH 7.5, 22°C Plasmodium falciparum 4-(1-(4-hydroxy-2-oxo-2H-chromen-3-yl)-2-methylpropyl)-5-methyl-2-(4-nitrophenyl)-1,2-dihydro-3H-pyrazol-3-one
1.1.1.267 0.125
-
 pH 7.5, 22°C Plasmodium falciparum 3,3-dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
1.1.1.267 0.125
-
 pH 7.5, 22°C Plasmodium falciparum ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-benzo[b][1,4]diazepine-3-carboxylate