Study of structure-cytotoxicity relationships of thiourea derivatives containing the 2-aminothiazole moiety

In order to facilitate designing new drugs by means of the in silico method, it is necessary to first develop a model describing the influence of descriptors of a certain group of chemicals on their biological activity and cytotoxicity. For the purpose of this paper, the quantitative structure-cytotoxicity relationships have been determined for 11 thiourea derivatives containing the 2-aminothiazole moiety and demonstrating varied cytotoxicity against MT-4 cells. The statistical analyses were conducted by means of Multiple Linear Regression (MLR). This paper contains linear models of cytotoxicity depending on electronic, steric and lipophilic descriptors of the examined compounds containing the 2-aminothiazole moiety. The models have been validated by means of the Leave-One-Out Cross Validation (LOO CV).