Abstract
Malaria is a real public health problem. It’s one of the pathologies that mobilize the scientific community. Resistance to existing treatments is the basis for the search for new treatments. Some molecules such as Manzamenones have shown important antimalarial properties. These molecules belong to the family of atypical fatty acid derivatives. This work presents the relative stabilities, some reactivity properties and the privileged sites of interaction by hydrogen bond of fourteen Manzamenones and two antimalarial drugs: quinine and Artemisinin. These analyses were performed using quantum chemical calculations. We employed the two-layer ONIOM calculation method; namely ONIOM (B3LYP/6-311++G (d, p): AM1) for the fourteen Manzamenones. The geometries of the two antimalarials are calculated at B3LYP/6-311++G (d, p). The electrostatic potential (ESP) calculation of all molecules is done at the B3LYP/6-31++G (d, p) level. The formation processes of the molecules are discussed from the thermodynamic quantities we have calculated. The relative stabilities, the energies of the frontier orbitals, the energy gaps, the dipole moment, etc., are evaluated and discussed. The electrostatic potential at the molecular surface has been used to identify the sites favorable to the formation of hydrogen bonds.
Highlights
Malaria is a parasitic disease caused by the infection of erythrocytes by a protozoan haematophagous Plasmodium species
For the diversity of their biological activities, especially the antimalarial activity, our work focuses on the analysis of the molecular properties and reactivity of the fourteen (14) Manzamenones listed in the literature
This work presents the results of the comparative study of the stability, some reactivity properties and the electrostatic potential of the molecular surface of fourteen (14) Manzamenones with two antimalarials: Quinine and Artemisinin
Summary
Malaria is a parasitic disease caused by the infection of erythrocytes by a protozoan haematophagous Plasmodium species. Malaria is caused by five parasites of the species Plasmodium, but the majority of deaths are caused by Plasmodium falciparum and Plasmodium vivax [2] [5] [6] [7] Drugs such as Quinine, Quinoline, Mefloquine and Artemisinin have been effective in the treatment of this disease. For the diversity of their biological activities, especially the antimalarial activity, our work focuses on the analysis of the molecular properties and reactivity of the fourteen (14) Manzamenones listed in the literature. These data will be compared to those of two antimalarials: quinine and artemisinin. As for the calculations of the electrostatic potential, they are done at the level B3LYP/6-31++G(d, p)
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