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. 2022 May 16:2022:5601531.
doi: 10.1155/2022/5601531. eCollection 2022.

GC-MS Profile, Antioxidant Activity, and In Silico Study of the Essential Oil from Schinus molle L. Leaves in the Presence of Mosquito Juvenile Hormone-Binding Protein (mJHBP) from Aedes aegypti

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GC-MS Profile, Antioxidant Activity, and In Silico Study of the Essential Oil from Schinus molle L. Leaves in the Presence of Mosquito Juvenile Hormone-Binding Protein (mJHBP) from Aedes aegypti

Oscar Herrera-Calderon et al. Biomed Res Int. .

Abstract

Schinus molle is a medicinal plant used as an anti-inflammatory and for rheumatic pain in the traditional medicine of Peru. On the other hand, Aedes aegypti is the main vector of several tropical diseases and the transmitter of yellow fever, chikungunya, malaria, dengue, and Zika virus. In this study, the aim was to investigate the antioxidant activity in vitro and the insecticidal activity in silico, in the presence of the mosquito juvenile hormone-binding protein (mJHBP) from Aedes aegypti, of the essential oil from S. molle leaves. The volatile phytochemicals were analyzed by gas chromatography-mass spectrometry (GC-MS), and the profile antioxidants were examined by DPPH, ABTS, and FRAP assays. The evaluation in silico was carried out on mJHBP (PDB: 5V13) with an insecticidal approach. The results revealed that EO presented as the main volatile components to alpha-phellandrene (32.68%), D-limonene (12.59%), and beta-phellandrene (12.24%). The antioxidant activity showed values for DPPH = 11.42 ± 0.08 μmol ET/g, ABTS = 134.88 ± 4.37 μmol ET/g, and FRAP = 65.16 ± 1.46 μmol ET/g. Regarding the insecticidal approach in silico, alpha-muurolene and gamma-cadinene had the best biding energy on mJHBP (ΔG = -9.7 kcal/mol), followed by beta-cadinene (ΔG = -9.5 kcal/mol). Additionally, the volatile components did not reveal antioxidant activity, and its potential insecticidal effect would be acting on mJHBP from A. aegypti.

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Conflict of interest statement

The authors declare no conflicts of interest.

Figures

Figure 1
Figure 1
Chromatographic profile of the essential oil from S. molle leaves by GC-MS.
Figure 2
Figure 2
Molecular studies of the interaction of volatile constituents of S. molle essential oil (alpha-muurolene, alpha-phellandrene) and synthetic insecticide (pyriproxyfen) with mosquito juvenile hormone-binding protein (PDB ID: 5V13): surface view (right) and 2D (left) interactions.
Figure 3
Figure 3
Analysis of MD simulation trajectories for 100 ns. RMSD plots displaying the molecular vibrations of Cα backbone of (a) mJHBP+α-phellandrene and (f) mJHBP+α-muurolene. RMSF plots showing the fluctuations of respective amino acids throughout the simulation time 100 ns for (b) mJHBP+α-phellandrene and (g) mJHBP+α-muurolene. Radius of gyration plots for the deduction of compactness of protein (c) mJHBP+α-phellandrene and (h) mJHBP+α-muurolene. Solvent accessible surface area (SAS area) displaying the ligand-bound and ligand-unbound area at the binding pocket (d) mJHBP+α-phellandrene and (i) mJHBP+α-muurolene. Interaction fractions displaying the predominant hydrophobic interactions of the binding cavity residues of mJHBP with (e) α-phellandrene and (j) α-muurolene.

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