Exploring Effector Protein Dynamics and Natural Fungicidal Potential in Rice Blast Pathogen Magnaporthe oryzae

Rice blast, caused by Magnaporthe oryzae, is a severe agricultural disease leading to significant global economic losses. Genetic and genomic investigations have identified crucial genes and pathways involved in its pathogenesis, particularly highlighting effector proteins like AvrPik variants and MAX proteins. These proteins interact with specific Pik alleles on rice chromosome 11, influencing host immune responses. This study focused on 35 plant-derived metabolites known for their antifungal properties, evaluating their potential as fungicidal agents against M. oryzae. Molecular docking analyses identified Hecogenin and Cucurbitacin E as highly effective binders to MAX40 and APIKL2A proteins, respectively, which are pivotal for fungal virulence and immune evasion. Molecular dynamics simulations further validated strong and stable interactions, affirming the therapeutic potential of these compounds. Additional assessments including Lipinskis rule of five criteria and toxicity predictions indicated their suitability for agricultural use. These findings underscore the promise of Hecogenin and Cucurbitacin E as lead candidates in developing novel fungicidal strategies against rice blast, offering prospects for enhanced crop protection and agricultural sustainability.