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 | Organism | Comment (Nat. Sub.) | Natural Products | Comment (Nat. Pro.) | Rev. | Reac. |
---|---|---|---|---|---|---|
H2CO3 | Homo sapiens | - |
CO2 + H2O | - |
r |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Homo sapiens | P00915 | - |
- |
Homo sapiens | P00918 | - |
- |
Substrates | Comment Substrates | Organism | Products | Comment (Products) | Rev. | Reac. |
---|---|---|---|---|---|---|
H2CO3 | - |
Homo sapiens | CO2 + H2O | - |
r |
Synonyms | Comment | Organism |
---|---|---|
hCA I | - |
Homo sapiens |
HCA II | - |
Homo sapiens |
Temperature Optimum [°C] | Temperature Optimum Maximum [°C] | Comment | Organism |
---|---|---|---|
22 | - |
assay at room temperature | Homo sapiens |
pH Optimum Minimum | pH Optimum Maximum | Comment | Organism |
---|---|---|---|
7.5 | - |
assay at | Homo sapiens |
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] |