Research Article

Evaluation of the Mechanism of Jiedu Huazhuo Quyu Formula in Treating Wilson’s Disease-Associated Liver Fibrosis by Network Pharmacology Analysis and Molecular Dynamics Simulation

Table 1

Contribution of various energy components of protein-ligand complex to binding free energy (kcal/mol).

ComponentΔEvdwΔEelectrostaticΔGPB/GBΔGSAΔEgas (EMM)ΔGsolΔGbind

VEGFA-luteolin−18.472−2.4949.265−1.769−22.0216.904−13.47
IL-6-quercetin−23.264−1.85316.021−2.531−26.04213.402−11.627
MAPK1-palmatine−19.065−3.53713.874−2.164−23.86711.945−10.892

ΔEvdw, van der waals energy; ΔEelectrostatic, electrostatic energy; ΔGPB/GB, polar solvation energy with the PB model; ΔGSA, nonpolar free solvation energy; ΔEgas (EMM), composed of the electrostatic energy ΔEelectrostatic, and van der waals energy ΔEvdw. ΔGsol, contains ΔGPB and ΔGSA; ΔGbind, the sum of ΔEvdw, ΔEelectrostatics, Δkeg/GB, and Δtakeoff.