Barik_2026_Chem.Biodivers_23_e71518

Bioactive essential oil (EO) based nanoemulsions (NEs) exhibit superior stability and bioactivity over conventional formulations, thereby emerging as a promising strategy for efficient management of phyto-parasitic nematodes. The present investigation emphasized the development of eco-benign botanical nematicide from EO of Angelica archangelica using nanotechnological interventions. GC-MS analysis of the EO revealed abundance of limonene (18.39%), vinylguaiacol (14.10%), and citronellol acetate (15.91%). Nanoemulsification of the volatile oil was performed using ultrasonication, followed by characterizations through particle size analyzer and transmission electron microscopy (TEM). In vitro nematicidal assay revealed significant nematicidal action against M. incognita, exhibiting LC(50) 145.49 and 72.87 microg/mL for 48 and 72 h exposure, respectively, indicating a progressive increase in efficacy with increasing concentrations. Multimodal function of beta-guaiene was explained through its inhibitory action against AChE (score -7.11 kcal/mol; delta -20.49 kcal/mol), Mi-FAR-1 (score -6.304; delta -20.12), and SBP1(score -3.63 kcal/mol; delta -19.61 kcal/mol), engaging critical catalytic amino acid residues predominantly by hydrophobic and Pi-Pi stacking interactions. Additionally, LigPlot(+) analysis of the beta-guaiene-protein complex illustrated a prominent hydrophobic interaction network within the binding site of the protein. Further, molecular dynamics (MD) analysis confirmed the structural stability of the complex, leading to persistent binding of beta-guaiene with the protein without dissociation.