ArticlePloS one2024
Antifungal plant flavonoids identified in silico with potential to control rice blast disease caused by Magnaporthe oryzae.
Article in PloS one, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed, 23 citations in OpenAlex.
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- Molecular Docking and dynamic simulation analysis of flavonoid derivatives as COX-2 inhibitors.In silico pharmacology · 2025Article
- Development of a multi-epitope vaccine against Acinetobacter baumannii: A comprehensive approach to combating antimicrobial resistance.PloS one · 2025Article
- Harnessing secondary metabolites of endophytic microbes: a next-generation biopesticide for crop disease management.Frontiers in microbiology · 2025Review
- In-silico repurposing of antiviral compounds against Marburg virus: a computational drug discovery approach.In silico pharmacology · 2025Article
- Exploration of potential inhibitors against chikungunya envelope: an in-silico clue.In silico pharmacology · 2025Article
- Roles of Phyllosphere Microbes in Rice Health and Productivity.Plants (Basel, Switzerland) · 2024Review
- Identification of plant based potential antifungal compounds against BMK-1 protein of Bipolaris oryzae using molecular docking approach.Scientific reports · 2024Article
- In Silico design of a multi-epitope vaccine for Human Parechovirus: Integrating immunoinformatics and computational techniques.PloS one · 2024Article
- Elucidating the monoamine oxidase B inhibitory effect of kaurene diterpenoids from Xylopia aethiopica: An in silico approach.PloS one · 2024Article
- Antioxidant-mediated suppression of ferroptosis inFrontiers in plant science · 2024Review
- Structure-based virtual screening of Trachyspermum ammi metabolites targeting acetylcholinesterase for Alzheimer's disease treatment.PloS one · 2024Article
Corrections and comments
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Authors and funding
15 authors at 9 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Rice blast disease, caused by the fungus Magnaporthe oryzae, poses a severe threat to rice production, particularly in Asia where rice is a staple food. Concerns over fungicide resistance and environmental impact have sparked interest in exploring natural fungicides as potential alternatives. This study aimed to identify highly potent natural fungicides against M. oryzae to combat rice blast disease, using advanced molecular dynamics techniques. Four key proteins (CATALASE PEROXIDASES 2, HYBRID PKS-NRPS SYNTHETASE TAS1, MANGANESE LIPOXYGENASE, and PRE-MRNA-SPLICING FACTOR CEF1) involved in M. oryzae's infection process were identified. A list of 30 plant metabolites with documented antifungal properties was compiled for evaluation as potential fungicides. Molecular docking studies revealed that 2-Coumaroylquinic acid, Myricetin, Rosmarinic Acid, and Quercetin exhibited superior binding affinities compared to reference fungicides (Azoxystrobin and Tricyclazole). High throughput molecular dynamics simulations were performed, analyzing parameters like RMSD, RMSF, Rg, SASA, hydrogen bonds, contact analysis, Gibbs free energy, and cluster analysis. The results revealed stable interactions between the selected metabolites and the target proteins, involving important hydrogen bonds and contacts. The SwissADME server analysis indicated that the metabolites possess fungicide properties, making them effective and safe fungicides with low toxicity to the environment and living beings. Additionally, bioactivity assays confirmed their biological activity as nuclear receptor ligands and enzyme inhibitors. Overall, this study offers valuable insights into potential natural fungicides for combating rice blast disease, with 2-Coumaroylquinic acid, Myricetin, Rosmarinic Acid, and Quercetin standing out as promising and environmentally friendly alternatives to conventional fungicides. These findings have significant implications for developing crop protection strategies and enhancing global food security, particularly in rice-dependent regions.
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