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Literature summary for 4.2.1.1 extracted from

  • Bouchouit, M.; Bouacida, S.; Zouchoune, B.; Merazig, H.; Bua, S.; Bouaziz, Z.; Le Borgne, M.; Supuran, C.T.; Bouraiou, A.
    Synthesis, X-ray structure, in silico calculation, and carbonic anhydrase inhibitory properties of benzylimidazole metal complexes (2018), J. Enzyme Inhib. Med. Chem., 33, 1150-1159 .
    View publication on PubMedView publication on EuropePMC
Search for more literature for 4.2.1.1

Inhibitors

Inhibitors Comment Organism Structure
acetazolamide
-
 Homo sapiens
additional information synthesis, X-ray structure, in silico calculation, and carbonic anhydrase inhibitory properties of benzylimidazole metal complexes, i.e. three coordination compounds of formula [M(bmim)2Cl2], crystal structures of metal complexes, overview. Each complex incorporates 1-benzyl-2-methylimidazole (bmim) as ligand. The coordination polyhedron around the metal center for all complexes has a quasi-regular tetragonal geometry. In the 1-benzyl-2-methylimidazole ligand, imidazole moiety is connected to phenyl cycle via a methylene linker. Density functional theory calculations are carried out on the title compounds, with Co2+, Zn2+, and Hg2+, and as well on hypothetical complexes (with Cu2+, Ni2+) in order to elucidate their electronic and molecular structure. All three complxes do not inhibit the enzyme significantly; synthesis, X-ray structure, in silico calculation, and carbonic anhydrase inhibitory properties of benzylimidazole metal complexes, i.e. three coordination compounds of formula [M(bmim)2Cl2], crystal structures of metal complexes, overview. Each complex incorporates 1-benzyl-2-methylimidazole (bmim) as ligand. The coordination polyhedron around the metal center for all complexes has a quasi-regular tetragonal geometry. In the 1-benzyl-2-methylimidazole ligand, imidazole moiety is connected to phenyl cycle via a methylene linker. Density functional theory calculations are carried out on the title compounds, with Co2+, Zn2+, and Hg2+, and as well on hypothetical complexes (with Cu2+, Ni2+) in order to elucidate their electronic and molecular structure. Only compound [Hg(bmim)2Cl2] exhibits a modest inhibitory effect against enzyme hCA I, probably due to the affinity of Hg(II) for His residues at the entrance of the active site cavity Homo sapiens
[Co(1-benzyl-2-methylimidazole)2Cl2]
-
 Homo sapiens
[Hg(1-benzyl-2-methylimidazole)2Cl2]
-
 Homo sapiens
[Zn(1-benzyl-2-methylimidazole)2Cl2]
-
 Homo sapiens

Natural Substrates/ Products (Substrates)

Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
H2CO3 Homo sapiens
-
 CO2 + H2O
-
 r

Organism

Organism UniProt Comment Textmining
Homo sapiens P00915
-
-
Homo sapiens P00918
-
-

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
H2CO3
-
 Homo sapiens CO2 + H2O
-
 r

Synonyms

Synonyms Comment Organism
hCA I
-
 Homo sapiens
HCA II
-
 Homo sapiens

Temperature Optimum [°C]

Temperature Optimum [°C] Temperature Optimum Maximum [°C] Comment Organism
22
-
 assay at room temperature Homo sapiens

pH Optimum

pH Optimum Minimum pH Optimum Maximum Comment Organism
7.5
-
 assay at Homo sapiens

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.000019
-
 pH 7.5, 22°C Homo sapiens acetazolamide
0.00025
-
 pH 7.5, 22°C Homo sapiens acetazolamide
0.000559
-
 pH 7.5, 22°C Homo sapiens [Co(1-benzyl-2-methylimidazole)2Cl2]
0.0309
-
 pH 7.5, 22°C Homo sapiens [Zn(1-benzyl-2-methylimidazole)2Cl2]
0.05
-
 above, pH 7.5, 22°C Homo sapiens [Co(1-benzyl-2-methylimidazole)2Cl2]
0.05
-
 above, pH 7.5, 22°C Homo sapiens [Zn(1-benzyl-2-methylimidazole)2Cl2]
0.05
-
 above, pH 7.5, 22°C Homo sapiens [Hg(1-benzyl-2-methylimidazole)2Cl2]