Atroposelective Triazole Scaffolds as Insecticidal Agents against the Fall Armyworm, Spodoptera frugiperda: Design, Sonosynthesis, Bioassays, and Molecular Simulations Approach.

The fall armyworm, Spodoptera frugiperda, is a polyphagous pest that poses significant economic threats to a large scale of high-value crops and exhibits high resistance to synthetic insecticides, potentially impacting nontarget organisms. To mitigate undesirable ecological impacts, novel triazole derivatives were synthesized in an eco-friendly manner to develop highly effective insecticides. Toxicological bioassays revealed insecticidal performance alongside S. frugiperda larvae in their third larval instar. The investigated hybrids revealed LC50 values ranging from 1554 to 2588 mg/L. Notably, compound 9 displays remarkable insecticidal potency (LC50 = 1554 mg/L). DFT calculations and molecular docking simulations provided insights into key features that override the bioactivity of the synthesized triazole hybrids. A molecular docking study was performed using PDB IDs 2ACE and 4COF, showing that binary triazole 9 has the highest binding affinity for the essential amino acids, consistent with experimental assessments. Also, in vivo biochemical and histological analyses revealed substantial disorders in the investigated hybrid.