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Literature summary for 1.1.1.267 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
Search for more literature for 1.1.1.267

Inhibitors

Inhibitors Comment Organism Structure
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
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
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
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

Metals/Ions Comment Organism Structure
Mn2+ required Plasmodium falciparum

Natural Substrates/ Products (Substrates)

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

Organism

Organism UniProt Comment Textmining
Plasmodium falciparum Q8IKG4
-
-

Substrates and Products (Substrate)

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

Temperature Optimum [°C]

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

pH Optimum

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

Cofactor

Cofactor Comment Organism Structure
NADP+
-
 Plasmodium falciparum
NADPH
-
 Plasmodium falciparum

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
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
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
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
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
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