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P. W. Ayers, and R. G. Parr, (2000), J. Am Chem., Soc, 122: (2010), 2000.

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Article

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

1Département de Mathématiques-Physique-Chimie, UFR des Sciences Biologiques, Université Peleforo Gon Coulibaly de Korhogo, BP 1328 Korhogo, Côte d’Ivoire

2Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR SFA, Université Nangui Abrogoua 02 BP 801 Abidjan 02, Côte-d’Ivoire

3Laboratoire de Chimie Thérapeutique et Biomolécules, UFR des Sciences Pharmaceutiques et Bilogiques, Université Félix Houphouët-Boigny 01 BP V 34 Abidjan, Côte-d’Ivoire

4Laboratoire de Constitution et Réaction de la matière, UFR SSMT, Université Félix Houphouët-Boigny 22 BP 582 Abidjan, Côte-d’Ivoire


Journal of Materials Physics and Chemistry. 2021, Vol. 9 No. 1, 9-15
DOI: 10.12691/jmpc-9-1-2
Copyright © 2021 Science and Education Publishing

Cite this paper:
Doumadé ZON, Jean Stéphane N’DRI, Adéyolé TIMOTOU, Ahmont Landry Claude KABLAN, Mamadou Guy-Richard KONÉ, Mahama OUATTARA, Drissa SISSOUMA. QSAR Study of a Serie of Benzimidazolylchalcone Derivatives by the Density Fonctional Theory (DFT) Method. Journal of Materials Physics and Chemistry. 2021; 9(1):9-15. doi: 10.12691/jmpc-9-1-2.

Correspondence to: Doumadé  ZON, Département de Mathématiques-Physique-Chimie, UFR des Sciences Biologiques, Université Peleforo Gon Coulibaly de Korhogo, BP 1328 Korhogo, Côte d’Ivoire. Email: zondoumade@gmail.com

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 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.

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