Discovering allatostatin type-C receptor specific agonists | Nature Communications

Summary

Article Summary: The study describes virtual screening and subsequent analyses for discovering small molecules that target the AlstR-C receptor of the pine processionary moth for pest control. A homology-modeled protein structure was used to identify potential ligands via docking, which were then evaluated for stability and interactions through molecular dynamics simulations. The most promising candidates showed specific agonistic activities in vitro and potential as insecticides in vivo, with minimal side effects on non-target insects. Key Concept and Tags Connection: The concept of 'hydrogen' is not directly addressed in the article text. However, the tags related to chemical bonding, protein-ligand complexes, non-covalent interactions, and medicinal chemistry are closely related to the process of identifying and characterizing the small molecule inhibitors through computational and experimental methods.