QSAR Study of a Serie of Benzimidazolylchalcone Derivatives by the Density Fonctional Theory (DFT) Method

This QSAR study involved a series of benzimidazolylchalcone derivatives. It allowed us to obtain a model from the molecular descriptors and anthelminthical activity against Haemonchus contortus. The molecular descriptors were obtained by applying the methods of quantum chemistry at the B3LYP/6-31G (d) level. The statistical indicators of the model are: the coefficient of determination R2 equals 0.990, the standard deviation S equals 0.209, the Fischer coefficient F equals 153.055 and the cross-validation coefficient equals 0.990. This model has good statistical performances. The quantum descriptors of dipole moment (μD) and electronic energy are responsible of the anthelminthic activity of benzimidazolylchalcone derivatives. In addition, the dipole moment is the priority descriptor for the prediction of the antibacterial activity of the studied compounds. The Eriksson et al. acceptance criteria used for the test set is verified. The values of the pCL100theo/pCL100exp ratio of the theoretical and experimental activities for the test set aim towards the unit.