Journal article
Carbonic anhydrase inhibitors. Part 61. Quantum chemical QSAR of a group of benzenedisulfonamides
European Journal of Medicinal Chemistry, Vol.34(6), pp.463-474
1999
Abstract
The synthesis of a large group of benzenesulfonamides containing both a primary and secondary sulfonamide moiety is described. These compounds are powerful inhibitors of several isozymes of the enzyme carbonic anhydrase. Separate QSAR's are given for inhibition of three of these isozymes, using descriptors mainly derived from molecular orbital calculations by the semiempirical AM1 method. Activity was found to depend on electrostatic potential-based charges on the atoms of both sulfonamide groups, HOMO and LUMO energies, dipole moments, and lipophilicities. These results are compared with those from other studies.
Details
- Title
- Carbonic anhydrase inhibitors. Part 61. Quantum chemical QSAR of a group of benzenedisulfonamides
- Authors/Creators
- B.W. Clare (Author/Creator)C.T. Supuran (Author/Creator)
- Publication Details
- European Journal of Medicinal Chemistry, Vol.34(6), pp.463-474
- Publisher
- Elsevier Masson SAS
- Identifiers
- 991005541631807891
- Murdoch Affiliation
- School of Chemical and Mathematical Science
- Language
- English
- Resource Type
- Journal article
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- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 2 Chemistry
- 2.123 Protein Stucture, Folding & Modelling
- 2.123.1896 Carbonic Anhydrase Inhibitors
- Web Of Science research areas
- Chemistry, Medicinal
- ESI research areas
- Chemistry