Fig. 1 | Scientific Reports

Fig. 1

From: In silico and in vitro investigations reveal pan-PPAR agonist activity and anti-NAFLD efficacy of polydatin by modulating hepatic lipid-energy metabolism

Fig. 1

Molecular dynamics simulation analysis of Polydatin binding to pan-PPAR isoforms. Panels (i–iii) represent results for the three PPAR isoforms: PPARα (i, 2ZNN complex), PPARβ/δ (ii, 3GZ9 complex), and PPARγ (iii, 2ATH complex). (a) Root Mean Square Deviation (RMSD) plots showing protein (black) and ligand (magenta) stability over a 200 ns simulation timeframe. (b) Root Mean Square Fluctuation (RMSF) plots representing the residue-wise atomic fluctuations of the protein backbone. (c) 2D interaction diagrams showing key protein–ligand interactions for Polydatin with the respective PPAR isoform, highlighting hydrogen bonds, hydrophobic interactions, and water bridges.

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