Four heteroaromatic compounds bearing nitrate esters were selected using a virtual screening procedure as putative sterol 14?-demethylase (CYP51) Candida albicans inhibitors. Compounds were examined for their inhibition on C. albicans growth and biofilm formation as well as for their toxicity. UV-visible and NMR spectroscopic studies, in silico docking and molecular dynamics simulations were used to further investigate selectivity of compounds to fungal CYP51. All compounds exhibited good antimicrobial properties, indicated with low minimal inhibitory concentrations and ability to inhibit formation of fungal biofilm. Moreover, all the compounds had the ability to inhibit growth of C. albicans cells. N-(2-nitrooxyethyl)-1?-indol-2-carboxamide was the only compound with selectivity on C. albicans CYP51 which did not exhibit cytotoxic effect on cells isolated from liver and should be further investigated for selective application in new leads for the treatment of candidiasis.
COBISS.SI-ID: 6295834