Table 2.

Binding energy, hydrogen bond, hydrophobic interaction, and binding distance of docked pose of NF-κB, with kcal/mol used as unit of binding affinity

Compound	Docking score (kcal/mol) in AutoDock	Docking score in MOE	H-bond interactions	Hydrophobic interactions
			Amino acids distance (Å)	Amino acids distance (Å)
D1	−7.2	−11.28	Asn103 (2.08), His110 (2.09), Ser211 (2.29), Val212 (2.55), Arg214 (2.56)	Val213 (2.86), Met208 (3.56)
D2	−7.9	−11.75	Ser113 (2.40), Arg157 (2.05), His112 (3.02)	Leu143 (4.52), Val145 (4.79)
D3 or bleomycin	−7.8	−10.78	Ser249 (2.74), Asn250 (2.02), Asp274 (2.72), Gly69 (2.80), Lys80 (2.73), Ser74 (2.31), sLys52 (2.25)	Gly55 (3.73), Glu344 (3.21), Lys79 (4.45), Lys80 (3.28)