Nontoxic and Naturally Occurring Active Compounds as Potential Inhibitors of Biological Targets in Liriomyza trifolii

In recent years, novel strategies to control insects have been based on protease inhibitors (PIs). In this regard, molecular docking and molecular dynamics simulations have been extensively used to investigate insect gut proteases and the interactions of PIs for the development of resistance against insects. We, herein, report an in silico study of (disodium 5 '-inosinate and petunidin 3-glucoside), (calcium 5 '-guanylate and chlorogenic acid), chlorogenic acid alone, (kaempferol-3,7-di-O-glucoside with hyperoside and delphinidin 3-glucoside), and (myricetin 3 '-glucoside and hyperoside) as potential inhibitors of acetylcholinesterase receptors, actin, alpha-tubulin, arginine kinase, and histone receptor III subtypes, respectively. The study demonstrated that the inhibitors are capable of forming stable complexes with the corresponding proteins while also showing great potential for inhibitory activity in the proposed protein-inhibitor combinations.

Automated summary

Novel strategies using protease inhibitors (PIs) have shown great potential in controlling insects, and molecular docking and dynamics simulations have been used to investigate their effectiveness. This study focused on in silico analysis of potential inhibitory compounds against various insect proteins, demonstrating their ability to form stable complexes and exhibit inhibitory activity.