Molecular docking-based screening of newly designed coumarin derivatives with potential antifungal activity against lanosterol 14 α-demethylase

A number of new coumarin derivatives (CD) have been proposed at our research laboratory, from a molecular docking study, and we determine the ones that potentially would show antifungal activity. This is done by comparing the binding modes of the new CD with the active site of protein CYP51, which is experimentally known to be the biological target of one very important group of commercial antifungal agents currently employed (azolic antifungal drugs), such as Fluconazole (FLU). In this way, we could establish which of the new CD would bind in a similar way to the FLU binding mode to the active site of CYP51 and compare the relative interaction energies. Our computational study suggests that two of the proposed CD show ligand efficiencies and binding modes comparable to those of FLU, and thus that they would be suitable antifungal agents.