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Abstract Background In silico studies further provided predictive binding properties of selected ligands for inhibition of target protein. In the study, molecular binding poses of Cucurbitacin-E and antioxidant enzymes (glutathione-S-transferase (GST), superoxide dismutase (SOD), catalase (CAT), glutathione reductase (GR), glutathione peroxidase (GPx) and acetylcholinesterase (AChE) of Galleria mellonella were determined in silico. Cucurbitacins are the most important components of Ecballium elaterium. The first cucurbitacin isolated from the plant was Cucurbitacin-E. In this study, the toxic effect of E. elaterium (L.) A. Rich. (Cucurbitaceae) fruit juice on G. mellonella (Lepidoptera: Pyralidae) larvae, which is known as a good model insect, was also detected, and its effect on antioxidant enzyme activities and lipid peroxidation was revealed. Results The plant fruit juice was tested on the target larvae of G. mellonella with different doses for 24 h. After the application, mortality rate, LC50, LC90 and LC99 values, the malondialdehyde (MDA) level and the activity changes of antioxidant enzymes were determined. Mortality increased with the increasing concentration of fruit juice. Also, increasing doses of essential oil caused decreasing in SOD, CAT, GST GPx, GR and AChE activities and increasing in MDA levels. As a result of in silico studies, maximum binding energy was obtained from G. mellonella CAT enzyme with Cucurbitacin E as a ligand. Conclusions This is the first study to demonstrate the in silico binding potential of Cucurbitacin E on G. mellonella enzymes. The results indicate that E. elaterium can be used against G. mellonella in a pest control program. Graphical Abstract |
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