Identification of a new antifungal compound against isocitrate lyase of .

To perform virtual screening of compounds based on natural products targeting isocitrate lyase of . Homology modeling and molecular dynamics simulations were applied in order to obtain conformational models for virtual screening. The selected hits were tested against enzymatic activity of ICL of the dimorphic fungus and growth of the spp. The cytotoxicity and selectivity index of the compounds were defined. Carboxamide, lactone and β-carboline moieties were identified as interesting chemical groups for the design of new antifungal compounds. The compounds inhibited ICL of the dimorphic fungus activity. The compound 4559339 presented minimum inhibitory concentration of 7.3 μg/ml in with fungicidal effect at this concentration. Thus, a new potential antifungal against is proposed.