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QSAR studies on benzene sulfonamide carbonic anhydrase inhibitors: need of hydrophobic parameter for topological modeling of binding constants of sulfonamides to human CA-II.

Bioorganic & medicinal chemistry letters (2005-02-03)
Padmakar V Khadikar, Vimukta Sharma, Sneha Karmarkar, Claudiu T Supuran
ABSTRACT

The binding constants (logK) of benzene sulfonamides to human CA-II have been modeled using a large series of distance-based topological indices. The need or otherwise of the hydrophobic parameter (logP) for such topological modeling of logK has been examined critically. In both the cases excellent results have been obtained. In multiparametric models involving indicator parameters we observed that introduction of hydrophobic parameter (logP) yields much improved statistics. The results are discussed on the basis of statistical parameters and also by using cross-validation method.

MATERIALS
Product Number
Brand
Product Description

Sigma-Aldrich
p-Toluenesulfonamide, ReagentPlus®, ≥99%
Sigma-Aldrich
Benzenesulfonamide, ≥98%
Sigma-Aldrich
p-Toluenesulfonamide, reagent grade, 98%