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<p>The increasing demand for sustainable agricultural methods has amplified the quest for bio-based substitutes to synthetic fungicides, which are facing growing limitations due to environmental issues and the rise of resistant pathogen strains. This study examines the antifungal efficacy of <i>Eucalyptus camaldulensis</i> (EC) extracts against two significant plant pathogens, <i>Alternaria solani</i> and <i>Penicillium digitatum</i>. In vitro bioassays demonstrated that the ethanolic extract of <i>E. camaldulensis</i> (EC) exhibits significant, dose-dependent antifungal activity, achieving maximum growth inhibition of 98.08% and 97.24% against <i>A. solani</i> and <i>P. digitatum</i>, respectively, at a concentration of 15% (v/v). Phytochemical analysis revealed substantial levels of bioactive secondary metabolites, particularly flavonoids and terpenoids, which are likely responsible for the observed efficacy. To clarify the underlying molecular mechanisms, in silico docking alongside 100-nanosecond molecular dynamics (MD) simulations were conducted to assess the binding affinity of the compounds identified, Genkwanin and Epicatechin, against the fungal target enzyme scytalone dehydratase (PDB ID: 1STD). Genkwanin exhibited a superior binding energy of -9.108&#xa0;kcal/mol and demonstrated a consistently stable, low-fluctuation trajectory within the catalytic pocket throughout the simulation, indicating a strong potential for competitive inhibition of the melanin biosynthetic pathway. Additionally, pharmacokinetic analysis revealed that Genkwanin possesses a favorable ADME (Absorption, Distribution, Metabolism, and Excretion) profile and does not trigger any Pan-Assay Interference Compounds (PAINS) structural alerts. These results underscore the potential of <i>E. camaldulensis</i> as a source of high-value biopesticides, positioning Genkwanin as a promising lead candidate for the development of next-generation, environmentally friendly antifungal agents.</p>

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Antifungal potency of Eucalyptus camaldulensis extract and in silico identification of Genkwanin as a potential scytalone dehydratase inhibitor against phytopathogenic fungi

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月4日

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  • Abdulwareth A. Almoneafy,
  • Kaleem U. Kakar,
  • Areej A. J. Al-Khudhari,
  • Asmaa A. S. Al-Obahi,
  • Ahlam A. M. Al-Nasiri,
  • Asmaa Ali M. Al-Dabaa,
  • Rawan M. A. Aown,
  • Wafa A. A. Bilal,
  • Zarqa Nawaz

摘要

The increasing demand for sustainable agricultural methods has amplified the quest for bio-based substitutes to synthetic fungicides, which are facing growing limitations due to environmental issues and the rise of resistant pathogen strains. This study examines the antifungal efficacy of Eucalyptus camaldulensis (EC) extracts against two significant plant pathogens, Alternaria solani and Penicillium digitatum. In vitro bioassays demonstrated that the ethanolic extract of E. camaldulensis (EC) exhibits significant, dose-dependent antifungal activity, achieving maximum growth inhibition of 98.08% and 97.24% against A. solani and P. digitatum, respectively, at a concentration of 15% (v/v). Phytochemical analysis revealed substantial levels of bioactive secondary metabolites, particularly flavonoids and terpenoids, which are likely responsible for the observed efficacy. To clarify the underlying molecular mechanisms, in silico docking alongside 100-nanosecond molecular dynamics (MD) simulations were conducted to assess the binding affinity of the compounds identified, Genkwanin and Epicatechin, against the fungal target enzyme scytalone dehydratase (PDB ID: 1STD). Genkwanin exhibited a superior binding energy of -9.108 kcal/mol and demonstrated a consistently stable, low-fluctuation trajectory within the catalytic pocket throughout the simulation, indicating a strong potential for competitive inhibition of the melanin biosynthetic pathway. Additionally, pharmacokinetic analysis revealed that Genkwanin possesses a favorable ADME (Absorption, Distribution, Metabolism, and Excretion) profile and does not trigger any Pan-Assay Interference Compounds (PAINS) structural alerts. These results underscore the potential of E. camaldulensis as a source of high-value biopesticides, positioning Genkwanin as a promising lead candidate for the development of next-generation, environmentally friendly antifungal agents.