Some QSAR studies for a group of sulfonamide Schiff base as carbonic anhydrase CA II inhibitors

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Eroglu E.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, vol.9, no.2, pp.181-197, 2008 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 9 Issue: 2
  • Publication Date: 2008
  • Doi Number: 10.3390/ijms9020181
  • Journal Name: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.181-197
  • Keywords: schiff base sulfonamide, QSAR, carbonic anhydrase CA, QUANTUM-CHEMICAL QSAR, AROMATIC SULFONAMIDES, HETEROCYCLIC SULFONAMIDES, MOIETIES, ISOZYME, LIPOPHILICITY, DESCRIPTORS, DERIVATIVES, CONSTANTS, PRESSURE
  • Akdeniz University Affiliated: No

Abstract

In the present study, quantitative structure–activity-relationship (QSAR) study on a group of sulfonamide Schiff-base inhibitors of Carbonic Anhydrase (CA) enzyme has been carried out using Codessa Pro methodology and software. Linear regression QSAR models of the biological activity (Ki) of 38 inhibitors of carbonic anhydrase CA-II isozyme were established with 12 different molecular descriptors which were selected from more than hundreds of geometrical, topological, quantum-mechanical, and electronic types of descriptors and calculated using Codessa Pro software. Among the models presented in this study, statistically the most significant one is a five-parameter equation with correlation coefficient, R2 values of ca. 0.840, and the cross-validated correlation coefficient, R2 values of ca. 0.777. The obtained models allowed us to reveal some physicochemical and structural factors, which are strongly correlated with the biological activity of the compounds.

In the present study, quantitative structure-activity-relationship (QSAR) study on a group of sulfonamide Schiff-base inhibitors of Carbonic Anhydrase (CA) enzyme has been carried out using Codessa Pro methodology and software. Linear regression QSAR models of the biological activity (Ki) of 38 inhibitors of carbonic anhydrase CA-II isozyme were established with 12 different molecular descriptors which were selected from more than hundreds of geometrical, topological, quantum-mechanical, and electronic types of descriptors and calculated using Codessa Pro software. Among the models presented in this study, statistically the most significant one is a five-parameter equation with correlation coefficient, R-2 values of ca. 0.840, and the cross-validated correlation coefficient, R2 values of ca. 0.777. The obtained models allowed us to reveal some physicochemical and structural factors, which are strongly correlated with the biological activity of the compounds.