Chemometric modeling of breast cancer associated carbonic anhydrase IX inhibitors belonging to the ureido-substituted benzene sulfonamide class

摘要

Ureido-substituted benzene sulfonamides are the most important class of CA inhibitors which significantly inhibited the formation of primary tumors and metastases. Here, we present quantitative structure activity relationships (QSAR) study on a pool of 27 such inhibitors. A heuristic algorithm selected the best multiple linear regression (MLR) equation, showing the correlation between the observed values and the calculated values of activity. The calculated values of activity were in good agreement with the experimental values. The novelty of this work consists in not only exploring the structural attributes of bioactive molecules but also in predicting in silico the structures of new compounds which may show antimetastatic activity. The not yet synthesized such molecules (i.e. the prediction set) included many compounds showing a higher computed activity compared to the reported such derivatives, but they have been however not yet assayed.