@article{jmpc2021912,
author={{ZON, Doumad¨¦ and N¡¯DRI, Jean St¨¦phane and TIMOTOU, Ad¨¦yol¨¦ and KABLAN, Ahmont Landry Claude and KON¨¦, Mamadou Guy-Richard and OUATTARA, Mahama and SISSOUMA, Drissa},
title={QSAR Study of a Serie of Benzimidazolylchalcone Derivatives by the Density Fonctional Theory (DFT) Method},
journal={Journal of Materials Physics and Chemistry},
volume={9},
number={1},
pages={9--15},
year={2021},
url={http://pubs.sciepub.com/jmpc/9/1/2},
issn={2333-4444},
abstract={This QSAR study involved a series of benzimidazolylchalcone derivatives. It allowed us to obtain a model from the molecular descriptors and anthelminthical activity against <i><b>Haemonchus contortus</b></i>. 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 <b>R</b><SUP><b>2</b></SUP> equals 0.990, the standard deviation <b>S </b>equals 0.209, the Fischer coefficient <b>F</b> equals 153.055 and the cross-validation coefficient <img src=image/abs1.png></img><b> </b>equals 0.990. This model has good statistical performances. The quantum descriptors of dipole moment (<b>¦Ì</b><SUB><b>D</b></SUB>) and electronic energy <img src=image/abs2.png></img> 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 pCL<SUB>100theo</SUB>/pCL<SUB>100exp </SUB>ratio of the theoretical and experimental activities for the test set aim towards the unit.},
doi={10.12691/jmpc-9-1-2}
publisher={Science and Education Publishing}
}