Fig. 13 | Scientific Reports

Fig. 13

From: PEGylated liposomal metformin overcomes pharmacokinetic barriers to trigger potent mitochondrial disruption and cell cycle arrest in hepatocellular carcinoma

Fig. 13

Local interaction dynamics and secondary structure disruption in the 3G33–Metformin complex. (A) Hydrogen bonding fluctuated between 0–9 bonds (avg. 2.61 ± 1.70), reflecting transient ligand engagement. (B) RMSF analysis identified flexible regions at residues 23–25 and stable core regions (e.g., residue 157), indicating localized mobility. (C) Secondary structure analysis revealed metformin-induced α-helix disruption, with 492 frames deviating beyond ± 2 SD. LEU145–LEU148 and ARG167 were hotspots of conformational instability.

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