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Affinity of sulfamates and sulfamides to carbonic anhydrase II isoform: experimental and molecular modeling approaches.
- Source :
-
Journal of chemical information and modeling [J Chem Inf Model] 2010 Jun 28; Vol. 50 (6), pp. 1113-22. - Publication Year :
- 2010
-
Abstract
- Sixteen aromatic and aliphatic sulfamides and sulfamates were synthesized and tested in their inhibition to carbonic anhydrase CAII activity. The weaker inhibition pattern shown by sulfamides as compared to sulfamates is interpreted in this research by means of molecular modeling techniques, including known inhibitors (topiramate and its sulfamide cognate) in the analysis. The results nicely explain the origin of the inhibitory activity, which is not only related to positive interactions of the ligand with the active site residues but also to the solvation pattern characteristic of each ligand.
- Subjects :
- Catalytic Domain
Isoenzymes chemistry
Isoenzymes metabolism
Ligands
Protein Binding
Solvents chemistry
Sulfonamides chemistry
Sulfonic Acids chemistry
Water chemistry
Carbonic Anhydrase II chemistry
Carbonic Anhydrase II metabolism
Molecular Dynamics Simulation
Sulfonamides metabolism
Sulfonic Acids metabolism
Subjects
Details
- Language :
- English
- ISSN :
- 1549-960X
- Volume :
- 50
- Issue :
- 6
- Database :
- MEDLINE
- Journal :
- Journal of chemical information and modeling
- Publication Type :
- Academic Journal
- Accession number :
- 20481572
- Full Text :
- https://doi.org/10.1021/ci100112s