In sillico study of a series of molecules derived from thioureas with breast anticancer activities of the MCF-7 strain

In the present study, a Quantitative Structure Activity Relationship (QSAR) against breast cancer of the MCF-7 strain was carried out using a series of twenty-five (25) molecules derived from Thio-ureas. The molecular descriptors were obtained after optimization of all these molecules at the B3LYP/6-31+ G (d, p) calculation level. The multiple linear regression (MLR) method was used to carry out this study. The use of this method thus made it possible to obtain a model from the molecular descriptors which are lipophilicity LogP, the bond lengths d(C=N1) and d(N2-Cphen1), the bond angle A(O-C - Cphen2) and the number of fluorine atoms F in the molecule. Furthermore, the stability, exploratory and predictive power of the model obtained was achieved by internal and external validation methods and their area of applicability was verified by the levers approach. All compounds had their leverage value lower than the critical value (h*=1.06), so all belong to the applicability domain. The results from the statistical indicators obtained from the model (R2 =0.976; RMCE=0.073; F= 89.502), made it possible to affirm that this model is acceptable, robust with good predictive power. Lipophilicity (LogP) turned out to be the priority descriptor in predicting the breast anticancer activity of the MCF-7 strain of our QSAR model.