Molecular mechanism of interactions between inhibitory tripeptide GEF and angiotensin-converting enzyme in aqueous solutions by molecular dynamic simulations

Molecular dynamics simulations and molecular docking revealed the molecular mechanism of GEF and ACE (C-domain and N-domain). Hydrogen bonding interactions and van der Waal interactions played important roles in the binding of GEF and ACE. Three hydrogen bonds were formed mostly between GEF and C-ACE. And six hydrogen bonds existed mainly between GEF and N-ACE. The chelation between the zinc ion and ligand was the vital factor to stabilize the ligand-acceptor complexes.116