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

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• 作者：Khadikar ; Padmakar V. ; Sharma ; Vimukta ; Karmarkar ; Sneha ; Supuran ; Claudiu T.
• 关键词：QSAR ; Benzene sulfonamide ; Carbonic anhydrase ; Binding constant ; Regression analysis ; Topological index ; Cross-validation
• 刊名：Bioorganic and Medicinal Chemistry Letters
• 出版年：2005
• 期刊代码：10_0960894x
• 类别：ch
• 出版时间：February 15, 2005
• 卷：15
• 期：4
• 页码：923-930
• 文件大小：154 K

摘要

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.