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Design of new dihydrothiophenone derivatives with improved anti-malaria activity

Konate Fandia, Fatogoma Diarrrassouba, Doh Soro, Georges Stéphane Dembele, Mamadou Guy-Richard Koné, Bibata Konaté, Nahossé Ziao


This study uses quantum chemical methods to design new dihydrothiophenone derivatives with improved antimalarial activity. The molecules were optimized using the B3LYP/6-31G (d, p) level of theory. The application of the MLR method of the XLSTAT program allowed the development of a regression model. The developed model's statistical indicators (R²=93.50 %, S=0.211, F=43.678) attest to the robustness and reliability. After the study on the substituents influencing the antimalarial activity, thirty (30) new CDH-coded molecules were generated, considering these effects. Twenty-four (24) of these new molecules showed higher values of inhibitory concentration potential than the parent compound (pIC50= 7.036). In addition, the thermodynamic formation quantities formed at 298K were calculated. Lipinski's rule and antimalarial activities proved that these twenty-four new molecules could be used as antimalarial drugs.

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