OPTIMIZATION OF ANTIPROLIFERATIVE ACTIVITY OF SYNTHETIC UREDIO-SUBSTITUTED SULFAMATE DERIVATIVES: QSAR APPROACH

The main goal of this study was to construct an accurate classification model for the prediction of the antiproliferative activity against breast cancer cell lines of uredio-substituted sulfamates based on molecular structures alone and provide some insights into the structural features responsible for their activity. Partial least squares coupled with stepwise variable selection led to a statistically best significant model with coefficient of determination (r2) of 0.8396 and cross validated correlation coefficient (q2) of 0.7922. Design of novel uredio-substituted sulfamate molecules has been performed on the basis of chemical information obtained from descriptors of QSAR equations. The predictive accuracy of models, together with the identification of important contributions in QSAR and classification models, offer the possibility of designing potent selective inhibitors and estimating their activity prior to synthesis.