Antifungal and inhibitory activity of Schiff bases - An in silico study

In silico methods are used for a rational approach in screening, optimization, and the design of newly synthesized compounds as potential agents in plant protection. The tested compounds are quinazolinone-based Schiff bases synthesized by the means of the green chemistry procedures, such as microwave-assisted, ultrasound-assisted, and mechanochemical synthesis. The aim of the study is to evaluate the inhibitory activity of mentioned compounds on enzymes that have a crucial role in the growth and spreading of plant pathogenic fungi, such as Macrophomina phaseolina, Sclerotinia sclerotiorum, Fusarium oxysporum f. sp. Lycopersici and F. culmorum. In silico study was performed by the use of molecular docking on enzymes responsible for the fungal growth: demethylase ((CYP51), pdb ID: 5eah), chitinase (pdb ID: 4txe), transferase (Nmyristoyltransferase, pdb ID: 2p6g), as well as enzymes responsible for the degradation of the plant cell-wall: endoglucanase I (pdb ID: 4ovw), proteinase K (pdb ID: 2pwb), pectinase (endopolygalacturonase, pdb ID: 1czf). The binding affinity and interactions with the active sites of enzymes was determined the mode of action of the most active compounds against fungi.