Exploring effector protein dynamics and natural fungicidal potential in rice blast pathogen Magnaporthe oryzae.
Rice blast, caused by Magnaporthe oryzae, is one of the most destructive fungal diseases in rice, resulting in major economic losses worldwide. Genetic and genomic studies have identified key genes and proteins, such as AvrPik variants and MAX proteins, that are crucial for the pathogen's virul...
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| Format: | Article |
| Language: | English |
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Public Library of Science (PLoS)
2025-01-01
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| Series: | PLoS ONE |
| Online Access: | https://doi.org/10.1371/journal.pone.0307352 |
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| author | Jannatul Ferdousy Tanjin Barketullah Robin Mst Sanjida Nasrin Istiak Ahmed Tawsif Hossain Md Mehedi Hasan Mehrab Hassan Soaeb Md Ahsanul Tamim Nusrat Jahan Yeasmin Ummay Habiba Nadim Ahmed Nurul Amin Rani Md Shishir Bhuyian Suvarna N Vakare Abu Tayab Moin Rajesh B Patil Mohammad Shahadat Hossain |
| author_facet | Jannatul Ferdousy Tanjin Barketullah Robin Mst Sanjida Nasrin Istiak Ahmed Tawsif Hossain Md Mehedi Hasan Mehrab Hassan Soaeb Md Ahsanul Tamim Nusrat Jahan Yeasmin Ummay Habiba Nadim Ahmed Nurul Amin Rani Md Shishir Bhuyian Suvarna N Vakare Abu Tayab Moin Rajesh B Patil Mohammad Shahadat Hossain |
| author_sort | Jannatul Ferdousy |
| collection | DOAJ |
| description | Rice blast, caused by Magnaporthe oryzae, is one of the most destructive fungal diseases in rice, resulting in major economic losses worldwide. Genetic and genomic studies have identified key genes and proteins, such as AvrPik variants and MAX proteins, that are crucial for the pathogen's virulence. These effector proteins interact with specific alleles of the Pik gene family on rice chromosome 11, modulating the host's immune response. In this study, we investigated 35 plant-derived metabolites known for their antifungal properties as potential fungicides against M. oryzae. Using molecular docking, we identified Hecogenin and Cucurbitacin E as strong binders to MAX40 and APIKL2A proteins, which are essential for the fungus's immune evasion and pathogenicity. Molecular dynamics simulations further confirmed that these compounds form stable, strong interactions with the target proteins, validating their potential as therapeutic agents. Additionally, the compounds were evaluated based on Lipinski's rule of five and toxicity predictions, indicating their suitability for agricultural use. These results suggest that Hecogenin and Cucurbitacin E could serve as promising lead candidates in the development of novel fungicides for rice blast, offering new strategies for crop protection and sustainable agricultural practices. |
| format | Article |
| id | doaj-art-bc913c391b344581936191dc4510e645 |
| institution | Kabale University |
| issn | 1932-6203 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Public Library of Science (PLoS) |
| record_format | Article |
| series | PLoS ONE |
| spelling | doaj-art-bc913c391b344581936191dc4510e6452025-02-05T05:32:16ZengPublic Library of Science (PLoS)PLoS ONE1932-62032025-01-01201e030735210.1371/journal.pone.0307352Exploring effector protein dynamics and natural fungicidal potential in rice blast pathogen Magnaporthe oryzae.Jannatul FerdousyTanjin Barketullah RobinMst Sanjida NasrinIstiak AhmedTawsif HossainMd Mehedi HasanMehrab Hassan SoaebMd Ahsanul TamimNusrat Jahan YeasminUmmay HabibaNadim AhmedNurul Amin RaniMd Shishir BhuyianSuvarna N VakareAbu Tayab MoinRajesh B PatilMohammad Shahadat HossainRice blast, caused by Magnaporthe oryzae, is one of the most destructive fungal diseases in rice, resulting in major economic losses worldwide. Genetic and genomic studies have identified key genes and proteins, such as AvrPik variants and MAX proteins, that are crucial for the pathogen's virulence. These effector proteins interact with specific alleles of the Pik gene family on rice chromosome 11, modulating the host's immune response. In this study, we investigated 35 plant-derived metabolites known for their antifungal properties as potential fungicides against M. oryzae. Using molecular docking, we identified Hecogenin and Cucurbitacin E as strong binders to MAX40 and APIKL2A proteins, which are essential for the fungus's immune evasion and pathogenicity. Molecular dynamics simulations further confirmed that these compounds form stable, strong interactions with the target proteins, validating their potential as therapeutic agents. Additionally, the compounds were evaluated based on Lipinski's rule of five and toxicity predictions, indicating their suitability for agricultural use. These results suggest that Hecogenin and Cucurbitacin E could serve as promising lead candidates in the development of novel fungicides for rice blast, offering new strategies for crop protection and sustainable agricultural practices.https://doi.org/10.1371/journal.pone.0307352 |
| spellingShingle | Jannatul Ferdousy Tanjin Barketullah Robin Mst Sanjida Nasrin Istiak Ahmed Tawsif Hossain Md Mehedi Hasan Mehrab Hassan Soaeb Md Ahsanul Tamim Nusrat Jahan Yeasmin Ummay Habiba Nadim Ahmed Nurul Amin Rani Md Shishir Bhuyian Suvarna N Vakare Abu Tayab Moin Rajesh B Patil Mohammad Shahadat Hossain Exploring effector protein dynamics and natural fungicidal potential in rice blast pathogen Magnaporthe oryzae. PLoS ONE |
| title | Exploring effector protein dynamics and natural fungicidal potential in rice blast pathogen Magnaporthe oryzae. |
| title_full | Exploring effector protein dynamics and natural fungicidal potential in rice blast pathogen Magnaporthe oryzae. |
| title_fullStr | Exploring effector protein dynamics and natural fungicidal potential in rice blast pathogen Magnaporthe oryzae. |
| title_full_unstemmed | Exploring effector protein dynamics and natural fungicidal potential in rice blast pathogen Magnaporthe oryzae. |
| title_short | Exploring effector protein dynamics and natural fungicidal potential in rice blast pathogen Magnaporthe oryzae. |
| title_sort | exploring effector protein dynamics and natural fungicidal potential in rice blast pathogen magnaporthe oryzae |
| url | https://doi.org/10.1371/journal.pone.0307352 |
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