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

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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