Cytotoxicity and 2D-QSAR study of some heterocyclic compounds

Herein we have studied the cytotoxicity and quantitative structure–activity relationship (QSAR) of heterocyclic compounds containing cyclic urea and thiourea nuclei. A set of 22 hydantoin and thiohydantoin related heterocyclic compounds were investigated with respect to their LC 50 values (Log of LC 50 ) against brine shrimp lethality bioassay in order to derive the 2D-QSAR models using MLR, PLS and ANN methods. The best predictive models by MLR, PLS and ANN methods gave highly significant square correlation coefficient ( R 2 ) values of 0.83, 0.81 and 0.91 respectively. The model also exhibited good predictive power confirmed by the high value of cross validated correlation coefficient Q 2 (0.74).