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<p><i>Fusarium oxysporum</i> f. sp. <i>albedinis</i>, the causal agent of Bayoud disease, poses a serious threat to date palm (<i>Phoenix dactylifera</i> L.) cultivation. This study evaluated natural phenolic compounds from selected date palm cultivars as potential inhibitors of two proteins, 3-phytase and FGB1 (G-protein β subunit), and conducted a detailed analysis of their binding interactions. Seventeen phenolic compounds were retrieved from PubChem, energy-minimized, and docked onto AlphaFold-predicted structures of 3-phytase and FGB1 using AutoDock Vina v1.2.5. Binding affinities were ranked, and protein–ligand interactions were characterized with Discovery Studio Visualizer. Resveratrol exhibited the strongest affinity toward both proteins (− 7.12&#xa0;kcal/mol with 3-phytase; − 7.30&#xa0;kcal/mol with FGB1), forming multiple hydrogen bonds (SER389, ILE390, ARG191) and π–π stacking interactions that stabilized its binding within the active sites. Ferulic acid, p-coumaric acid, and sinapic acid also displayed favorable binding, mediated by hydrogen bonding and aromatic interactions. Comparative mapping highlighted target-specific preferences. Overall, the study supports the potential of phenolic metabolites as natural inhibitors against Bayoud disease, providing a foundation for developing environmentally sustainable control strategies for date palm cultivation.</p>

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Molecular docking of phenolic compounds against 3-Phytase and G-Protein β Subunit FGB1 of Fusarium oxysporum f. sp. albedinis: insights into natural strategies to combat bayoud disease of date palm

  • 期刊论文

  • 发表日期：

    2026年4月30日

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  • Faiza Hamini,
  • Soumaya Hachani,
  • Ahmed Boufissiou,
  • Mohamed Yousfi

摘要

Fusarium oxysporum f. sp. albedinis, the causal agent of Bayoud disease, poses a serious threat to date palm (Phoenix dactylifera L.) cultivation. This study evaluated natural phenolic compounds from selected date palm cultivars as potential inhibitors of two proteins, 3-phytase and FGB1 (G-protein β subunit), and conducted a detailed analysis of their binding interactions. Seventeen phenolic compounds were retrieved from PubChem, energy-minimized, and docked onto AlphaFold-predicted structures of 3-phytase and FGB1 using AutoDock Vina v1.2.5. Binding affinities were ranked, and protein–ligand interactions were characterized with Discovery Studio Visualizer. Resveratrol exhibited the strongest affinity toward both proteins (− 7.12 kcal/mol with 3-phytase; − 7.30 kcal/mol with FGB1), forming multiple hydrogen bonds (SER389, ILE390, ARG191) and π–π stacking interactions that stabilized its binding within the active sites. Ferulic acid, p-coumaric acid, and sinapic acid also displayed favorable binding, mediated by hydrogen bonding and aromatic interactions. Comparative mapping highlighted target-specific preferences. Overall, the study supports the potential of phenolic metabolites as natural inhibitors against Bayoud disease, providing a foundation for developing environmentally sustainable control strategies for date palm cultivation.