Computational-Aided Discovery of Novel 1,3-Benzodioxole Plant Growth Retardants

Plant growth retardants can enhance the lodging resistance of crops and prevent yield losses. In this study, we used the crystal structure of the gibberellin receptor GIBBERELLIN INSENSITIVE DWARF1 (GID1) to aid the discovery of novel growth retardants. The Maybridge database was filtered based on multiple-screening analysis, including pharmacophore modeling, target structures, Lipinski’s rules of 5, and physicochemical properties. Finally, the 1,3-benzodioxole compounds were screened and their potential interaction mechanisms, synthesis, and biological activity on the root lengths of wild-type and mutant-type Arabidopsis thaliana were investigated. The results showed that the compounds inhibited root growth in WT A. thaliana at a range of concentrations, with optimal inhibition observed at 100 μmol/L. The inhibition by compound HTS05309 was comparable to that of uniconazole (100%). Quantitative experiments confirmed that the compounds inhibited A. thaliana growth. These results suggested that novel plant growth retardants have been identified based on computational-aided discovery.