Journal article
Carbonic anhydrase inhibitors — Part 47: Quantum chemical quantitative structure-activity relationships for a group of sulfanilamide Schiff base inhibitors of carbonic anhydrase
European Journal of Medicinal Chemistry, Vol.33(6), pp.489-500
06/1998
Abstract
A series of sulfanilamide Schiff base inhibitors of CA I and CA II have been studied by the semi-empirical AM1 method. The charges on the atoms of the sulfonamide group, and the dipole moment, have been calculated by four methods: a standard vacuum calculation, a solution calculation by the COSMO method, a solution calculation with, in addition, the charges and dipole moments calculated by fitting to the calculated electrostatic potential, and a calculation by the older CNDO method. The data were subjected to a classical multiple regression analysis with care to avoid the possibility of chance correlation or collinearity. The ACE technique was also used to allow for nonlinearity. A number of statistically significant equations were derived, which were mostly consistent with previous studies. While the ESP-based charges gave the best equations, the improvement was not sufficient to convincingly exclude the other methods. This is the first study which evidenced by means of QSAR calculations isozyme-specific features of the two isozymes CA I and CA II, in their interaction with sulfonamide inhibitors.
Details
- Title
- Carbonic anhydrase inhibitors — Part 47: Quantum chemical quantitative structure-activity relationships for a group of sulfanilamide Schiff base inhibitors of carbonic anhydrase
- Authors/Creators
- C.T. Supuran (Author/Creator) - University of FlorenceB.W. Clare (Author/Creator) - Murdoch University
- Publication Details
- European Journal of Medicinal Chemistry, Vol.33(6), pp.489-500
- Publisher
- Elsevier Masson SAS
- Identifiers
- 991005540549607891
- Copyright
- © Elsevier, Paris
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
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- 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