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. 2023 Mar 24;24(7):6160. doi: 10.3390/ijms24076160

Figure 1.

Figure 1

Molecular docking and dynamics of 1,8-cineole with PPARγ. The docked pose and the interactions at the binding site of PPARγ. (a) Interactions of amorfrutin B and (b) interactions of 1,8-cineole. The analysis of the MD simulation (c) RMSD in PPARγ backbone atoms, (d) RMSD in 1,8-cineole atoms and amorfrutin B atoms, (e) RMSF in PPARγ residues, (f) hydrogen bond analysis for 1,8-cineole and amorfrutin B, (g) The analysis of trajectories extracted at different time intervals (50–150 ns) of the MD simulations.