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. 2022 Dec 16;13(12):1169.
doi: 10.3390/insects13121169.

In Silico and In Vivo Evaluation of Synthesized SCP-2 Inhibiting Compounds on Life Table Parameters of Helicoverpa armigera (Hübner)

Qamar Saeed  1 , Faheem Ahmad  2 , Numan Yousaf  2 , Haider Ali  1 , Syed Azhar Ali Shah Tirmazi  3 , Abdulrahman Alshammari  4 , Naeema Kausar  2 , Mahmood Ahmed  5 , Muhammad Imran  6 , Muhammad Jamshed  7 , Metab Alharbi  4 , Muhammad Muddassar  2
Affiliations

In Silico and In Vivo Evaluation of Synthesized SCP-2 Inhibiting Compounds on Life Table Parameters of Helicoverpa armigera (Hübner)

Qamar Saeed et al. Insects. .

Abstract

For environment-friendly, safe and nonpersistent chemical control of a significant polyphagous insect pest, Helicoverpa armigera, discovery of growth-regulating xenobiotics can offer a sustainable alternative to conventional insecticides. For this purpose, chemically synthesized compounds to inhibit sterol carrier protein (SCP-2) function using in silico and in vivo assays were evaluated to estimate their impact on the survivals and lifetable indices of H. armigera. From nine chemically synthesized compounds, OA-02, OA-06 and OA-09 were selected for this study based on binding poses mimicking cholesterol, a natural substrate of sterol carrier protein and molecular dynamics simulations. In vivo bioassays revealed that all compounds significantly reduced the larval and pupal weight accumulations and stadia lengths. Subsequently, the pupal periods were prolonged upon treatment with higher doses of the selected compounds. Moreover, OA-09 significantly reduced pupation and adult emergence rates as well as the fertility of female moths; however, fecundity remained unaffected, in general. The life table parameters of H. armigera were significantly reduced when treated with OA-09 at higher doses. The population treated with 450 μM of OA-09 had the least net reproductive rates (Ro) and gross reproductive rate (GRR) compared to the control population. The same compound resulted in a declining survival during the early stages of development coupled with reduced larval and pupal durations, and fertility. These results have a significant implication for developing an effective and sustainable chemical treatment against H. armigera infestation.

Keywords: MD simulations; SCP-2 inhibitor; life table; molecular docking; synthetic compounds.

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Conflict of interest statement

The authors have no conflict of interest to declare that are relevant to the content of this article.

Figures

Figure 1
Figure 1
Predicted binding modes of OA-02, OA-06 and OA-09. (A–D) Sticks model representation of OA-02 (Brown), OA-06 (White), OA-09 (Yellow) and Cholesterol (Blue) binding with active site. (E) Interactions of Cholesterol with the binding pocket. (F) Representation of binding modes of selected compounds aligned on cholesterol in the binding pocket showing in surface.
Figure 2
Figure 2
The binding stability analysis of protein–ligand complexes by MD Simulation. (A) RMSD plots of backbone of protein (blue) and its complexes OA-02 (black), OA-06 (red) and OA-09 (green). (B) The RMSD plots of ligands. (C) The residual flexibility analysis of the protein and complexes. (D) The solvent exposed area analysis of protein and its complexes.
Figure 3
Figure 3
Mean mortality percentages of (A) 3rd instar (Compound: H = 6.33; df = 2; p = 0.042 and Concentration: H = 9.30; df = 2; p = 0.026), (B) 4th instar (Compound: H = 4.31; df = 2; p = 0.116 and Concentration: H = 5.91; df = 2; p = 0.116) and (C) 5th instar larvae (Compound: H = 3.75; df = 2; p = 0.056 and Concentration: H = 2.114; df = 2; p = 0.486) of Helicoverpa armigera when treated with different concentrations of OA-02, OA-06 and OA-09 compounds. The data were subjected to nonparametric Kruskal–Wallis H test.
Figure 4
Figure 4
Effect of different concentrations of OA-02, OA-06 and OA-09 compounds on 3rd–5th instar H. armigera larval (A–C) and pupal weights (D). The data were subjected to a 2-way ANOVA (statistics for the effects of compound type for 3rd–5th instar larval weight and pupal weight: F2, 24 = 4.301; p = 0.025, F2, 24 15.552; p < 0.001, F2, 24 = 20.407; p < 0.001 and F2, 24 = 0.156; p = 0.856, respectively while the statistics for the effect of their concentrations: F2, 24 = 1.003; p = 0.408, F2, 24 = 0.904; p = 0.454, F2, 24 = 1.083; p = 0.375 and F2, 24 = 5.640; p = 0.005, respectively). The bars represent mean ± SEM and the superscript uppercase and lowercase letters atop each bar represent the post-hoc pairwise comparisons between different compounds and concentrations, respectively. The bars with different letters are significantly different from each other (p < 0.05).
Figure 5
Figure 5
Age-specific survival (lx) and age-specific fecundity (mx) of Helicoverpa armigera when treated with OA-02, OA-06 and OA-09 compounds.
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