CHIH-DFT determination of the reactivity sites of the antiparasitic drug megazol

By using the CHIH-DFT (Density Functional Theory for Heterocyclic Systems) model chemistry, we have calculated some properties related to the reactive behavior, such as the electronegativity, EHOMO, ELUMO, gap energy, hardness, electron affinity and ionization potential, as well as the chemically active sites indicated by Fukui functions of the megazol molecule, an antiparasitic drug particularly effective against trypanosomes.