Cytotoxicity and 2D-QSAR study of some heterocyclic compounds

Abstract

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 LC50 values (Log of LC50) 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 (R2) 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 Q2 (0.74).

Keywords

• 2D-QSAR
• MLR
• PLS
• ANN
• LOO