Abstract

Substituted coumarins, such as sulfocoumarins (1,2-Benzoxathiine-2,2-dioxides) are the most important class of potent and isoform-selective inhibitors of Tumor-Associated Carbonic Anhydrase, CA XII. The regression analyses were carried out using regular as well as Ridge multiple regression analyses. Application of a variety of statistics, namely (δ) statistics, Ridge regression and parameters derived therefrom were used for modeling the CA XII activity. We have attempted to build QSAR models to explore the correlations between the calculated molecular descriptors on a pool of 17 compounds and their experimental CAXII inhibitory activities. The quality of prediction is high enough (Coefficient of Variation 0.0695, r2 =0.9138, F =31.7984, Adj R2= 0.8850). The innovation of this work consists in not only exploring the structural attributes of bioactive molecules

Keywords: Carbonic anhydrase inhibitors; PRECLAV; Tumor-associated carbonic anhydrase XII; Sulfocoumarins; Dragon