Atroposelective Triazole Scaffolds as Insecticidal Agents against the Fall Armyworm, Spodoptera frugiperda: Design,...

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.