Table 1.

Docking Parameters of Thymoquinone into the Binding Sites

Ligand-protein	ESI (Ki) µM	BE kcal/mol	Amino acid residues in binding site
TQ-SOD	114.31	-5.38	Ser217, Ala218, Thr219, Leu220, Arg226, Ser384, Ala385, Leu387, Asp388, Ala389, Arg393
TQ-CAT	121.33	-5.34	Pro34, Gln53, Val55 , Met339, Pro340, Ile343, Glu344, Ala418, Glu420

ESI, Estimated inhibition constant; BE, Binding energy; CAT, Catalase; SOD, Superoxide dismutase; TQ, Thymoquinone.