Network Pharmacology-Based Investigation of the Therapeutic Mechanisms of Action of Danning Tablets in Nonalcoholic Fatty Liver Disease

Table 3

The results of molecular docking simulation.

Protein (PDB ID)	Ligand	Fitness (Kcal/mol)	Protein (PDB ID)	Ligand	Fitness (Kcal/mol)
IL6 (5FUC)	NAG	−82.47	MAPK8 (2GMX)	877	−105.32
	Quercetin	−96.46		Stigmasterol	−103.52
	Kaempferol	−94.28		β-Sitosterol	−102.45
	Supraene	−93.65		Supraene	−98.66
	Luteolin	−86.82		Luteolin	−90.16
	Stigmasterol	−83.16		Curcumenolactone C	−88.64
	Curcumenolactone C	−78.64		Quercetin	−80.01
	β-Sitosterol	−78.38		Kaempferol	−78.28
VEGFA (6D3O)	XCP	−74.42	CSP3 (3GJR)	DZE	−64.24
	Quercetin	−81.67		Luteolin	−109.76
	Kaempferol	−81.48		Quercetin	−101.75
	Curcumenolactone C	−65.03		β-Sitosterol	−93.91
	Supraene	−62.96		Kaempferol	−92.97
	Luteolin	−62.85		Stigmasterol	−90.54
	Stigmasterol	−53.81		Supraene	−85.62
	β-Sitosterol	−51.30		Curcumenolactone C	−82.71
MYC (5I4Z)	GOL	v42.74	APP (3OVJ)	ORA	−89.52
	Supraene	−102.18		Stigmasterol	−82.77
	β-Sitosterol	−89.16		β-Sitosterol	−80.19
	Stigmasterol	−85.25		Supraene	−76.58
	Luteolin	−83.55		Quercetin	−69.45
	Quercetin	−78.06		Luteolin	−68.01
	Kaempferol	−73.66		Kaempferol	−66.05
	Curcumenolactone C	−71.46		Curcumenolactone C	−59.21
ALB (1E7A)	PFL	−69.57	PPARG (2ATH)	3EA	−97.19
	Stigmasterol	−111.65		Luteolin	−99.33
	Luteolin	−107.49		Stigmasterol	−97.79
	β-Sitosterol	−100.86		β-Sitosterol	−95.81
	Curcumenolactone C	−93.57		Supraene	−93.44
	Supraene	−90.49		Kaempferol	−93.44
	Quercetin	−88.94		Quercetin	−91.09
	Kaempferol	−86.36		Curcumenolactone C	−83.09
RELA (3QXY)	SAM	−142.70	RELA (3QXY)	Kaempferol	−107.02
	Quercetin	−113.07		β-Sitosterol	−95.78
	Luteolin	−110.22		Stigmasterol	−94.77
	Supraene	−107.85		Curcumenolactone C	−83.78

NAG, 877, XCP, DZE, GOL, ORA, PFL, 3EA, and SAM are the names of original ligands for corresponding targets in the PDB database.