Identification of isobavachalcone as a potential drug for rice blast disease caused by the fungus .

The rice blast disease caused by the fungus is one of the most devastating rice diseases, but there is no effective fungicide toward chitinase which is a key enzyme of . In this study, we observed that distortion and cell-wall damage of hyphae were significantly under the scanning electron micrograph after a 24-h treatment with 10 mg/L isobavachalcone (IBC) extracted from L. To further explore the effect of IBC on the cell wall of , we examined changes in enzymes associated with cell wall degradation by enzyme activity experiments, treated liquid culture mycelia with 10 mg/L IBC for 1 h. Results displayed that chitinase was obviously more active than control group. To illustrate the interactions between IBC and chitinase, the studies of homology modeling and molecular docking were carried out successively. The results revealed that IBC had hydrogen bonds with residues ASP267 and ARG276 of chitinase. Besides, these nonpolar residues TYR270, PRO271, VAL272, LEU310, PRO311, TYR316, and LEU317 were able to form strong hydrophobic interactions. Binding energies of the chitinase-IBC complexes were calculated by MM-GBSA showed that the ΔG score of molecular dynamics had lower binding energy and more stable than docking complexes. All above, IBC owns significant agonistic activity in chitinase and would be a potent fungicide to inhibit the growth of . We hope the above information provides an important insight for understanding the interactions between IBC and chitinase, which may be useful in the discovery of a novel potent agonist. Communicated by Ramaswamy H. Sarma.