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April 3, 2026Tikrit Journal for Agricultural Sciences0 citationsOpen Access

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

BABan Ali AhmedYMYasser Fakri MustafaBIBassam Yehia Ibrahim

Key Points

  • The aim is to design and evaluate coumarin derivatives as inhibitors of Fusarium solani's growth and related enzymes.
  • Designed six 4-phenylcoumarin derivatives as potential inhibitors.
  • Utilized molecular docking for initial screening of the derivatives.
  • Synthesized the most promising derivative using a Pechmann condensation reaction.
  • Characterized the chemical structure using FTIR, 1H NMR, 13C NMR, and HRMS analyses.
  • Conducted in vitro assays to assess the antifungal activity against F. solani.
  • The synthesized coumarin derivative inhibited the growth of Fusarium solani.
  • The compound reduced the activity of pathogenic enzymes pectinase, cellulase, and protease.
  • Indications of the compound's potential as an effective antifungal agent were observed.

Abstract

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.

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Cite This Study

Ahmed et al. (2026) studied this question.

synapsesocial.com/papers/69cf5d605a333a821460b0bchttps://doi.org/10.25130/tjas.26.1.7
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