Theoretical study on the binding of flavone derivatives as as Helicobacter Pylori β-hydroxyacyl-acyl carrier protein dehydratase Inhibitor,

초록

Flavones were known as potential inhibitors of Helicobacter pylori which is a major cause of peptic and gastric cancer. And there were reports about x-ray crystal structures of three flavonoids. In this work, the binding modes were investigated by using AUTODOCK4.2 version. The docking structures for some flavone derivatives on HpFabZ were compared with the x-ray structures. Flavone structures were fully optimized at HF/6-31G(d) and B3LYP/6-31G(d). For docking calculation, polar hydrogen atoms were added and water molecules were removed. Kollman United Atom Charges and atomic solvation parameters were adopted. Using optimized geometries at HF/6-31G(d), we prepared force-field parameters for molecular dynamics.