Table 7.

Interactions between the binding ligands with lowest binding energies and NF-κB p50.

Ligand	Binding Energy (kcal/mol)	Interacting Amino Acids	Interactions	Type	Location of Interaction	Common Amino Acid Dexamethasone and Ligands Interacted with
Ergosterol peroxide	−5.6	ARG305, PRO243, TYR57	Hydrogen Bond, Hydrophobic	Conventional Hydrogen Bond, Alkyl, Pi-Alkyl	Chain A and Chain B of p50	1: ARG305
14-deoxy-14,15-dehydroandrographolide	−5.3	ARG305, PHE307, LYS241, LYS272	Hydrogen Bond, Hydrophobic	Conventional Hydrogen Bond, Pi-Alkyl	Chain A of p50	2: ARG305, LYS272