Exploring the Mechanism of Aspirin in the Treatment of Kawasaki Disease Based on Molecular Docking and Molecular Dynamics

Table 2

Binding free energies and energy components predicted by MM/GBSA (kcal/mol).

	Van der Waals energy	Electrostatic energy	Polar solvation energy	SASA energy	Binding free energy
Aspirin/CTSG	−74.748 ± 0.674	−26.904 ± 0.842	67.562 ± 1.162	−9.342 ± 0.082	−43.443 ± 0.669
Aspirin/FGF1	−0.348 ± 0.106	−0.450 ± 0.357	9.916 ± 3.765	0.105 ± 0.097	9.287 ± 3.695
Aspirin/ELANE	−88.467 ± 1.413	−72.871 ± 1.961	87.512 ± 1.769	−9.898 ± 0.156	−83.601 ± 1.616