Pharmacophore identification, virtual screening and activity verification of pedunsaponin A on target proteins PcAdv and PcnWAS of Pomacea canaliculata.

Target-protein-based pesticide screening has attracted wide-ranging attention on pesticide science. Pedunsaponin A (PA) is a compound isolated from the root of Pueraria peduncularis, and it has a strong toxic effect on Pomacea canaliculata. Previous studies found that Advlin (PcAdv) and neural Wiskott-Aldrich syndrome isoform X1(PcnWAS) are target proteins of PA when interacted with P. canaliculata. In this study, we modeled the two target proteins through I-Tasser and identified the pharmacophore of PA binding to the two target proteins by molecular docking. Furthermore, through virtual screening, potassium alginate was found to strongly bind to the target proteins in theory. In vivo bioassay showed that, similar to PA treatment, potassium alginate was able to induce typical poisoning symptoms on P. canaliculata, which were characterized by abnormal increase of excreta, weakening of climbing capacity, loss of gill cilia and decrease in hemocyanin content, and even cause death of P. canaliculata with a 13.33% mortality rate under 100 mg L concentration. Furthermore, the treatment of potassium alginate also decreased the gene expression level of PcAdv and PcnWAS. These findings indicate that potassium alginate can affect the living state of P. canaliculata, and that it is feasible to develop new molluscicides based on PcAdv and PcnWAS by virtual screening. © 2022 Society of Chemical Industry.