In silico Docking Studies on Cytochrome P450 Enzymes of Helicoverpa armigera (Hubner) and Trichogramma cacoeciae Marchal and Implications for Insecticide Detoxification
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Keywords:Cytochrome P450, Helicoverpa armigera, Trichogramma cacoeciae, In silico Molecular Docking.
AbstractIn silico docking of cytochrome P450 monooxygenase (CYP450) of an insect, Helicoverpa armigera (Hübner) and a parasitoid, Trichogramma cacoeciae Marchal was studied with two insecticides, monocrotophos and fenvalerate. The CYP450 sequences of H. armigera (CYP9A12), T. cacoeciae (CYP4G12) and a human microsomal sequence CYP3A4, as positive control were retrieved from NCBI's GenBank database. The structure, as predicted by SOPMA, of CYP450 in H. armigera contained 78.7% helix and 43.3% sheets, while that of T. cacoeciae contained 60.6% helix and 68.5% sheets. The three-dimensional molecular models of CYP450 of H. armigera and T. cacoeciae indicated that 96.5 and 97.2% residues, respectively, were in the most favored region. The docking studies revealed that the binding energy of H. armigera was -3.50 and -7.65 kcal/mole compared to the binding energy of T. cacoeciae -2.96 and -5.28 kcal/mole for monocrotophos and fenvalerate, respectively, inferring stronger interaction of H. armigera CYP450 with the insecticides and thereby higher potential for resistance in H. armigera.
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Dhanya, K. P., Panda, M., Jalali, S. K., Krishna Kumar, N. K., Gandhi Gracy, R., Venkatesan, T., & Nagesh, M. (2013). <I>In silico</I> Docking Studies on Cytochrome P450 Enzymes of <I>Helicoverpa armigera</I> (Hubner) and <I>Trichogramma cacoeciae</I> Marchal and Implications for Insecticide Detoxification. Journal of Biological Control, 27(1), 1–9. https://doi.org/10.18311/jbc/2013/3450