Exploring the Mechanism of Yiqi Qingre Ziyin Method in Regulating Neuropeptide Expression for the Treatment of Atrophic Rhinitis

Figure 6

Molecular dynamics simulation (MDS) showing the drug’s active component, 3-beta-hydroxymethylethylenediamine, binding to DPP4. (a) Protein conformation before and after MDS, with purple indicating pre-MDS conformation and orange indicating post-MDS conformation. (b) During MDS, the variations of 3-beta-hydroxymethylethylenediamine and DPP4 in the system are represented as root mean square deviation (RMSD).

(a)

(b)