Homology modeling and molecular docking of selected agricultural pesticides to Halyomorpha halys (Stål) (Hemiptera: Pentatomidae) acetylcholinesterase
Year: 2026
Type: article
Abstract: Halyomorpha halys (H. halys) is an invasive agricultural pest that causes significant economic losses and negatively impacts human health due to its and global distribution. The limitations of current control methods and increasing pesticide resistance necessitate the development of new targeted strategies. In this study, acetylcholinesterase (AChE), which is critical for the insect nervous system, was targeted. Targeting AChE is considered an approach to developing pesticides that exhibit high efficacy and selectivity. Since the crystal structure of H. halys AChE has not been resolved, a homology model was constructed using the amino acid sequence retrieved from the NCBI database and the Drosophila melanogaster AChE structures (PDB IDs: 6XYS and 6XYY) as templates. Molecular docking analyses were performed on the created model for the selected insecticides. Compounds with binding energies below −8.0 kcal/mol and exhibiting similar interaction motifs were prioritized as candidates. Specifically, hydrogen bonds with Tyr/Thr residues and π–π and π-alkyl interactions in Trp/Tyr aromatic pockets were identified as common binding motifs. These findings suggest that the identified compounds may serve as structural starting points for the development of novel pesticides targeting AChE. However, these results should be validated by in vitro and in vivo studies.
Author: Ayşe Banu Pak
Institution: Trabzon University
Language: Turkish
Subfield: Pharmacology
Field: Medicine
Domain: Health Sciences
SDG: Zero hunger
Open Access status: diamond
OpenAlex ID: W7211925079