Elevating the rice blast disease immunity through CPKA protein targeting in Magnaporthe oryzae (M. oryzae) with natural compounds

Rice blast disease, instigated by Magnaporthe oryzae (M. oryzae), significantly impedes global rice production. Targeting the M. oryzae signaling protein, cAMP-Protein Kinase A (CPKA), which facilitates appressorium development and host penetration, this study explores the potential inhibitory effects of natural compounds. Virtual screening, molecular docking and text mining approaches were used to find the nimonol and curcumin that inhibit the CPKA protein. The MM-PBSA method was used to do the molecular dynamics (MD) simulation and the binding free energy analysis of the molecule. Their binding free energies (ΔG_bind) of -78.81 kJ/mol and -117.65 kJ/mol, respectively, point to the potential efficacy of the CPKA-nimonol and CPKA-curcumin complexes as inhibitors. The inhibitory effects have been further verified by various MD analysis. This study emphasizes the need to conduct further study on the CPKA protein and gives important insights into the possibility of natural compounds as M. oryzae inhibitors.