Targeting Fusarium solani Enzymes Molecular Docking and Experimental Insights for a New Coumarin Derivative

Fusarium solani is one of the most important root pathogens, causing root rot and tissue decomposition, reducing the plant's ability to absorb nutrients and water. This study aimed to design and evaluate six 4-phenylcoumarin derivatives as inhibitors of the fungus' growth and its pathogenicity-related enzymes: pectinase, cellulase, and protease. The derivatives were initially screened using molecular docking ,the most promising derivative was selected for laboratory and evaluation. The synthesis started from 2,3,6-triaminonaphthalene that was diazotized with sodium nitrite, and the resulting diazonium salt was left at room temperature to acquire 2,3,6-trihydroxynaphthalene. The Pechmann condensation reaction coupled the latter with the ethyl benzoylacetate derivative, yielding the target coumarin derivative. We established its chemical structure by analyzing the spectra released from various spectrophotometers, including FTIR, 1HNMR, 13C NMR, and HRMS. Additionally, in vitro results showed that the target compound was able to inhibit the growth of F. solani and also reduced the activity of pectinase, cellulase, and proteases, indicating its potential as an antifungal agent. This study contributes to the development of effective compounds for controlling root diseases caused by F. solani, which may help reduce losses associated with this disease.