Mechanisms of Core Chinese Herbs against Colorectal Cancer: A Study Based on Data Mining and Network Pharmacology

Table 4

The results of molecular docking simulation.

Target protein (PDB ID)	Ligand	Fitness (kcal/mol)	Target protein (PDB ID)	Ligand	Fitness (kcal/mol)
CASP3 (3GJR)	MOL004961	−120.03	MYC (5i4z)	MOL004355	−88.88
	MOL000098	−110.49		MOL000287	−88.70
	MOL000422	−110.21		MOL004961	−88.20
	MOL000006	−109.54		MOL000239	−85.61
	MOL002714	−107.83		MOL000098	−82.74
	MOL000289	−104.90		MOL000289	−82.22
	MOL000280	−101.64		MOL002933	−80.59
	MOL000239	−100.51		MOL000173	−80.46
	MOL000287	−99.34		MOL000280	−79.61
	MOL000173	−97.94		MOL000006	−79.57
	MOL002844	−97.52		MOL002714	−79.00
	MOL002933	−96.42		MOL000422	−77.54
	MOL002910	−96.29		MOL002910	−77.38
	MOL010586	−88.88		MOL010586	−76.89
	MOL004355	−87.31		MOL002844	−73.26
	DZE	−66.14		GOL	−44.23
CYP1A1 (6dwm)	MOL000239	−158.75	VEGFA (6d3o)	MOL000289	−102.14
	MOL000280	−156.15		MOL000280	−92.96
	MOL004961	−153.75		MOL000098	−91.14
	MOL002933	−151.42		MOL002910	−91.00
	MOL000006	−150.57		MOL000006	−90.53
	MOL000098	−147.94		MOL004961	−90.53
	MOL000422	−146.91		MOL000239	−82.89
	MOL002714	−144.12		MOL004355	−82.03
	MOL000287	−141.47		MOL002844	−81.16
	MOL004355	−140.61		MOL002933	−80.73
	MOL000173	−137.33		MOL000287	−80.18
	MOL000289	−135.84		MOL000422	−80.08
	MOL010586	−133.70		MOL002714	−77.53
	MOL002910	−119.95		MOL000173	−76.44
	MOL002844	−114.64		MOL010586	−70.71
	CPS	−107.82		NLE	−69.12

DZE, CPS, GOL, and NLE are the names of the original ligands in the PDB database.