Molecular docking analysis of newly synthesized 2-morpholinoquinoline derivatives with antifungal potential toward Aspergillus fumigatus

Abstract

The present paper is concerned with the molecular docking analysis of newly synthesized 2-morpholinoquinoline derivatives with antifungal potential toward Aspergillus fumigatus. The purpose of the molecular docking analysis was to determine potential interactions between the analyzed compounds and the active site of the enzyme glucosamine-6-phosphate synthase, as well as to reveal which molecular features (the presence of different substituents or isomers) could be responsible for significant antifungal activity of the tested compounds. The compounds with the highest antifungal potential toward pathogenic and saprotrophic fungus Aspergillus fumigatus were docked, and the results were compared with the docking of griseofulvin, which is an antifungal drug used in the treatment of various types of dermatophytoses. Newly discovered antifungal agents are very important in medicine, as well as in agriculture. The prevention of the presence of mycotoxins in food and feed products is one of the urgent tasks. Therefore, every effort which leads to discovery of their mechanism of action and determination of side effects is precious. The present study can be considered a contribution to the analysis and selection of newly discovered antifungals from the 2-morpholinoquinoline family, and one step forward to their practical use in medicine and agriculture. The obtained results reveal the possible reason why the newly synthesized 2-morpholinoquinoline expresses even higher antifungal activity toward Aspergillus fumigatus than griseofulvin, a commercially available antifungal therapeutic.