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Int. J. Mol. Sci. 2008, 9(2), 181-197; doi:10.3390/ijms9020181

Some QSAR Studies for a Group of Sulfonamide Schiff Base as Carbonic Anhydrase CA II Inhibitors

Department of Physics, Faculty of Sciences and Arts, Harran University, Osmanbey Campus, Sanliurfa 63300, Turkey
Received: 7 January 2008 / Accepted: 17 January 2008 / Published: 26 February 2008
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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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.
Keywords: schiff base sulfonamide; QSAR; Carbonic Anhydrase CA. schiff base sulfonamide; QSAR; Carbonic Anhydrase CA.
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Eroglu, E. Some QSAR Studies for a Group of Sulfonamide Schiff Base as Carbonic Anhydrase CA II Inhibitors. Int. J. Mol. Sci. 2008, 9, 181-197.

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