Target Enzymes of and Essential Oils in Black Cutworm (): In Vitro and In Silico Studies.

In this study, in vitro and in silico approaches were employed to assess the toxicity of marjoram () and rosemary () essential oils (EOs) to larvae. The study determined the activities of ATPases in the larvae after treatment with the LC and LC of each EO. α-esterase and glutathione-S-transferase (GST) activities were also determined after treatment with LC and LC of each EO. Furthermore, molecular docking was employed to determine the binding affinity of terpinene-4-ol and α-pinene, the major constituents of , and EOs, respectively, compared to the co-crystallized ligand of α-esterase, diethyl hydrogen phosphate (DPF). Toxicity assays revealed that EO was more toxic than EO to the larvae at 96 h post-treatment. However, the LC and LC of the latter significantly inhibited the activity of the Na-K pump at almost all intervals. The same concentrations significantly inhibited the Mg/Ca-ATPase and Ca pump at 96 h post-treatment. In contrast, EO showed a variable effect on the Na+-K+ pump across different time intervals. On the other hand, LC and LC of both EOs showed varied effects on α-esterase and GST over time. Molecular docking revealed energy scores of -4.51 and -4.29 kcal/mol for terpinene-4-ol and α-pinene, respectively, compared to a score of -4.67 for PDF. Our study demonstrated the toxicity of the tested EOs to , suggesting their potential efficacy as insecticides.