Predictive Modeling of the Anti-Paludial Activity of a Series of Dihydrothiophenone Molecules at the Hartree-Fock (HF) / 6-31G (d, p) Level

Fandia Konate¹, Fatogoma Diarrrassouba¹, Georges Stéphane Dembele^{1, 2,} , Mamadou Guy-Richard Koné^{1, 2}, Bibata Konaté^{1, 2}, Nanou Tiéba Tuo¹ and Nahossé Ziao^{1, 2}

¹Laboratoire de Thermodynamique et Physico-Chimie du Milieu, UFR SFA, UNIVERSITE NANGUI ABROGOUA 02 BP 801 Abidjan 02, Côte-d’Ivoire

²Groupe Ivoirien de Recherches en Modélisation des Maladies (GIR2M)

Cite this paper:
Fandia Konate, Fatogoma Diarrrassouba, Georges Stéphane Dembele, Mamadou Guy-Richard Koné, Bibata Konaté, Nanou Tiéba Tuo and Nahossé Ziao. Predictive Modeling of the Anti-Paludial Activity of a Series of Dihydrothiophenone Molecules at the Hartree-Fock (HF) / 6-31G (d, p) Level. Journal of Materials Physics and Chemistry. 2021; 9(2):56-62. doi: 10.12691/jmpc-9-2-3

Abstract

To investigate the relationship between antimalarial activity and molecular structures, a QSAR study is applied to a set of 19 Dihydrothiophenone compounds. This study is performed using the linear multiple regression (MLR) method. Calculations at the HF/6-31G (d, p) level of theory have been performed to obtain structure information. The molecular descriptors used are: carbonyl group vibrational frequency (Ѵ(C=O)), nitrogen-hydrogen vibrational frequency(Ѵ(NH)), entropy of formation (ΔfS) and lowest occupied energy(Elumo). The obtained model gives statistically significant results and shows good predictability: R² = 0.925, S = 0.230 et F = 22.257. Internal and external validation parameters (Q²_loo =0.934et Q²_ext=0.748) reveal that the established model performs well in predicting the antimalarial activity of the investigated series of molecules Vibrational frequency of the carbonyl group (Ѵ(C=O)), is the priority descriptor in predicting the antimalarial activity of the investigated series of molecules. The acceptance criteria of Eriksson et al. used for the test set are verified.

Keywords:
antimalarial activity quantum chemistry Dihydrothiophenone QSAR MLR

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