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<p>Rice blast disease is caused by the fungal pathogen <i>Magnaporthe oryzae</i>, which severely impacts global rice yield. The disease is currently managed using synthetic fungicides. However, due to health and environmental risks associated with the compounds, the phytochemicals are being explored as eco-friendly alternatives. This study employs a bioinformatics-based approach to predict and analyze the potential of phytochemicals against <i>Magnaporthe oryzae</i>. A comprehensive comparative BLAST search for the proteome dataset of the <i>Oryza sativa</i> ssp. <i>japonica</i> and the pathogen generated 116 unique essential proteins of the pathogen. Further analysis resulted in the kynureninase enzyme of the pathogen being the key target. Structure-based screening was predicted for 100 compounds, and additional screening of compounds based on docking score and physicochemical property resulted in the phytochemical Alisol A as the potential compound. A subsequent molecular dynamics simulation study at 100&#xa0;ns also supported the favorable binding of the compound to the enzyme. Further, a docking study with five commercial fungicides with the enzyme resulted in the predicted phytochemical Alisol A, which binds to the similar position of the propiconazole. These findings predicted that Alisol A may be considered as a natural fungicide candidate targeting rice blast disease.</p>

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Computational identification of Alisol A as a potential natural fungicide against Magnaporthe oryzae targeting kynureninase enzyme

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年2月11日

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  • Raghunath Satpathy,
  • Sammohan Sameeran Pati

摘要

Rice blast disease is caused by the fungal pathogen Magnaporthe oryzae, which severely impacts global rice yield. The disease is currently managed using synthetic fungicides. However, due to health and environmental risks associated with the compounds, the phytochemicals are being explored as eco-friendly alternatives. This study employs a bioinformatics-based approach to predict and analyze the potential of phytochemicals against Magnaporthe oryzae. A comprehensive comparative BLAST search for the proteome dataset of the Oryza sativa ssp. japonica and the pathogen generated 116 unique essential proteins of the pathogen. Further analysis resulted in the kynureninase enzyme of the pathogen being the key target. Structure-based screening was predicted for 100 compounds, and additional screening of compounds based on docking score and physicochemical property resulted in the phytochemical Alisol A as the potential compound. A subsequent molecular dynamics simulation study at 100 ns also supported the favorable binding of the compound to the enzyme. Further, a docking study with five commercial fungicides with the enzyme resulted in the predicted phytochemical Alisol A, which binds to the similar position of the propiconazole. These findings predicted that Alisol A may be considered as a natural fungicide candidate targeting rice blast disease.