ZFIN Image: Zheng et al., 2025, Figure 8

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Figure Caption

Figure 8

MD simulations of eight AMK ingredients with HMOX1 for 100 ns. (A) Simulation trajectories of eight AMK ingredients with HMOX1 in the aqueous solution system for 100 ns. (B) RMSD plot of AMK ingredients with HMOX1 for 100 ns. (C) RMSF plot of AMK ingredients with HMOX1 for 100 ns. (D) High-flexibility amino acids (potentially reactive residues). (E) The number of AMK hydrogen bonds with HMOX1 for 100 ns. (F,G) Binding-free energies of AMK ingredients with HMOX1 for 100 ns. ΔGGAS = ΔVDWAALS + ΔEEL; ΔGSOLV = ΔEGB + ΔESURF; ΔTOTAL = ΔGGAS +ΔGSOLV. HMOX1—Heme Oxygenase-1, ΔEEL—Electrostatic Interaction Energy ΔESURF—Nonpolar Solvation Energy, ΔEGB—Polar Solvation Energy.

Acknowledgments

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