Virtual screening of agrochemicals and IC50 prediction for repurposing against Ecdysone receptor of Helicoverpa armigera

Helicoverpa armigera is a highly destructive agricultural pest known for its resistance to multiple insecticides, necessitating the development of new, sustainable control strategies. In this study, we targeted the ecdysone receptor (EcR), a key regulator of insect moulting, using a drug repurposing approach combined with virtual screening. A library of 1,900 agrochemicals was docked against the ligand-binding domain of HaEcR using AutoDock Vina, with tebufenozide serving as a reference compound. Pyrifluquinazon exhibited strong binding affinity (–10.09 kcal/mol) and emerged as a promising candidate, while herbicidal compounds like Diflufenican and Fluridone, despite high binding energies, were deemed unsuitable. Predicted IC₅₀ values using a Random Forest regression model prioritized Fluxapyroxad and Flusulfamide for further investigation, with the model achieving an R² value of 76%. This integrated computational approach offers a rapid, cost-effective pipeline for identifying novel pest control agents targeting resistant populations of H. armigera. Future in vivo validation is necessary to confirm the efficacy and safety of the identified candidates.