. 2024 Nov 15;15(11):2220–2236. doi: 10.4239/wjd.v15.i11.2220

Table 2.

List of targets

Target name	Target PDB/UniProt ID	Binding affinity (kcal/mol)	RMSD (Å)	Type of interacted bonds
Target name	Target PDB/UniProt ID	Binding affinity (kcal/mol)	RMSD (Å)	Hydrogen bond	Hydrophobic residues	Other bonds
Fibronectin	1MFN	-7.6	2.583	ARG44, ASN61	HIS37, HIS40, SER41, GLY43, PRO45, LEU62, ASN63, THR66, TYR68,	ALA38^pa, ARG46
IL-6	2 L3Y	-8.4	2.652	ILE92, SER93(2)	LYS91, LEU89, ILE142, LEU90, ASN133, PHE132, LEU139, ILE87, GLU86, GLN85, TYR83, ASN84	VAL136^psa, CYC78^ps, CYC88 L^ps
TNF-α	2TNF	-5.4	1.816	SER99, TYR115, LYS112	GLY68, VAL97, PRO102, LYS103, PRO105, PRO106, TRP114, PRO113, GLU116,	LYS98^pc^,^ch, CYS69^pa
IL-1β	4G6M	-7.5	2.062	TYR24, LYS77(2), LEU82(2)	GLU25, THR79, SER125, MET130, VAL132	LYS74^pc, PRO131^pa, PHE133^{pps (2)}
TGF-β1	Q3UNK5	-9.1	2.125	GLU96, GLU100, ARG277, LEU280, THR282, ASN283, CYS293, GLN359	PRO95, PRO99, SER274, ARG275, ARG278, ALA279, ASN292, CYS326, TRP330, SER386, CYS389,	GLU98^pc, GLU100^pc, ARG277^ps^,^pa, ASN^283ch, HIS276^ch, ASP333^ch

TGF-β1: Transforming growth factor-β1; IL-6: Interleukin-6; TNF-α: Tumor necrosis factor-α; IL-1β: Interleukin-1β.