Table 2.

Docking energy scores (kcal/mol) derived from the MOE for (3–6, 9, and 11).

Cpd.	Ref.Inhibtor	3	4	5	6	9	11
	PPAR-γ(PDB: 2PRG)
ΔΕ	−7.86	−9.80	−6.48	−11.85	−9.14	−11.40	−9.01
RMSD	1.95	1.60	1.50	1.33	1.79	1.77	1.89
E_place	−47.36	−112.41	−39.25	−37.56	−59.86	−89.46	−118.45
E.Int.	−35.63	−30.39	−33.70	−32.85	−34.63	−38.27	−33.03
E.H.B.	−0.25	−1.33	0.29	−0.65	−0.12	0.37	−0.23
L.E	4.03	6.76	4.34	8.88	5.11	6.46	4.76
Ki(μM)	1.39	1.70	2.21	1.61	1.87	1.65	1.88
LEscale	2.67	2.84	2.90	3.00	2.74	2.75	2.69
FQ	1.36	3.92	1.44	5.88	2.37	3.70	2.07
	α-amylase, (PDB:2QV4)
ΔΕ	−5.59	−6.23	−6.50	−6.74	−6.14	−7.66	−6.33
RMSD	1.79	0.93	1.33	1.95	1.95	1.19	1.37
E_place	−26.39	−43.10	−62.93	−23.29	15.12	−113.81	−37.51
E.Int.	−32.26	−24.52	−19.04	−24.48	−15.75	−26.46	−18.00
E.H.B.	−17.58	−15.46	−10.35	−11.87	−10.07	−11.36	−10.01
L.E	3.12	6.67	4.89	3.46	3.15	6.44	4.61
Ki(μM)	1.14	2.25	2.21	2.17	2.27	2.05	2.24
LEscale	−2.74	−3.31	−3.00	−2.67	−2.67	−3.10	−2.97
FQ	0.38	3.36	1.89	0.79	0.48	3.34	1.64

ΔE: free binding energy of ligand-pose which derived from gold tool, RMSD; the root mean square deviation of the docking pose compared to the co-crystal ligand position, E__place.: free binding energy of ligand-receptor. E_.Int.: binding-affinity energy of ligand-receptor, E._H.B.: energy H-bonding between protein and ligand.