Table 4.

NSC765598 and standard drug comparative docking profile against iNOS/FDFR/TGFB.

	iNOS			FGFR					TGFB1
	NSC765598	DIS (Ă)	N-I-LD	DIS (Ă)	NSC765598	DIS (Ă)	Erdafitinib	DIS (Ă)	NSC765598	DIS (Ă)	Galunisertib	DIS (Ă)
ΔG=(Kcal/mol)	– 11.0		– 5.3		−7.3		−5.7		−7.2		−7.1
Conventional H-bond	TYR483	2.65	GLY307	2.30	SER119	2.13	–		TRP32	2.56	CYS48	2.77
	GLY196		ILE494								ASN66	2.16
	GLY363	2.87	GLN304	2.04							SER73	3.12
		3.30	PRO489	2.26
			HIS493	2.89 2.82
C-H bond			ASP250	3.53	VAL121	3.33	ARG134	3.33	TRP32	3.70
Halogen bond	GLN257	3.30			PRO120	2.54			GLY29	3.07
	PRO344	3.20			PRO149
	THR184	3.28				3.05
π -anion							GLU117	3.71	LEU28	3.37
π -alkyl	CYS194,		LYS248				PHE129		LEU64		PRO47
	LEU203,		PRO123				ARG134				ALA75
	PRO344
π -π stacked	TRP188,				PHE129				TRP32
	PHE363								TRP30
Amide-π stacked					SER119
π -π T-shaped							PHE136
π-sigma							PHE151
Van der waal forces	ILE238,		GLY247		GLU117,		SER127,		LEU101,		GLY46, ASN14,
	SER236,		ARG252		ARG134,		SER119,PHE150,		GLN57,		ALA63, GLN67,
	GLN199,		THR492		PHE136,		PRO149,		LYS31,LYS60,		PRO49, PRO76,
	TRP366,		TRP254		PHE151,		VAL131		HIS68		GLY711, ALA72
	MET368,		GLN308		PHE150,
	TYR367,				LYS81,
	ALA345,				SER127
	VAL346,
	ASN364
Hydrophobic interaction	TRP188	3.83	ASP250	3.91	PHE129	3.58	PHE129		TRP32	3.44	PRO47	3.52
	TRP188	3.66			PHE136		PHE136		TRP32	3.97
	PRO344	3.81			PHE136	3.78	PHE151		LEU64	3.81
	PHE363	3.63				3.50

π-sulfur, π-electron cloud between the Aromatic rings of ligands and lone pair of electron cloud of sulfur atom in the receptors; π-π stacked: π-electron cloud between the Aromatic rings, π-π T-shaped: T shaped π-electron cloud between the Aromatic rings, π-alkyl; π-electron cloud between the aromatic ring of ligand and alkyl group of the receptor, N-I-LD, N-Iminoethyl-l-lysine dihydrochloride.