Table 6.

Binding free energy score (S; kcal/mol) with binding interactions for different co-crystallized ligands and compound 28 within TNF-α (PDB ID: 2AZ5); TGFBR1 kinase (PDB ID: 6B8Y); and IL-1β (PDB ID: 6Y8M) binding sites.

Active Site	Ligand	Binding Energy Score (S; kcal/mol)	Ligand—Active Site Interactions
			a. a. Residue	Bond Type	Bond Length (Å)
TNF-α (PDB ID: 2AZ5)	Co-crystallized ligand	−5.5254	GLN 61	H-donor	2.97
			TYR 119	H-pi	4.08
	Compound 28	−4.8903	GLY 121	H-donor	3.11
TGFBR1 kinase (PDB ID: 6B8Y)	Co-crystallized ligand	−5.102	ASP 351	H-donor	2.72
			HIS 283	H-acceptor	2.89
			LYS 232	pi-H	3.94
	Compound 28	−5.7708	VAL 219	pi-H	4.27
			VAL 219	pi-H	4.15
IL-1β (PDB ID: 6Y8M)	Co-crystallized ligand	−4.2536	MET 148	H-donor	2.73
			MET 148	H-acceptor	2.94
			THR 147	H-acceptor	2.62
			GLN 149	H-acceptor	2.46
	Compound 28	−3.9952	MET 148	pi-H	4.51
			MET 148	pi-H	4.15