Simulation analysis and physiological and biochemical evaluation of Sophora flavescens aboveground against aphids using network pharmacology

Pests have caused substantial damage to the human environments; therefore, studying insecticidal mechanisms is crucial for improving pest control. However, irreversible secondary damage caused by chemical pesticides must be considered. In this study, we used network pharmacology to determine that Sophora flavescens Alt. mainly acts on glucose-6-phosphate 1-dehydrogenase, thymidylate synthase, and translocation protein in aphids, thereby resulting in effective pest control. The stability and reliability of target proteins were analyzed by molecular docking and dynamics simulations. Enzyme activity assays validated the feasibility of network pharmacology to obtain actionable targets. We used interdisciplinary integration to study pest control and used network pharmacology to identify how Sophora flavescens Alt. resists aphids. The results show that network pharmacology increases the accuracy and specificity of predicted molecules targeted by insecticides. Our approach will facilitate improved, environmentally friendly pest control.