Table A1.

Summary of classical rigid docking calculations of the derived analogues compound set over the GSK3β and Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) calculations of the best posed analogue compounds. Lowercase letters represent the employed halogen group (a–g).

			GSK3β
			1	2	3	4	5	6	7
Binding Energy	R0/R1	a	−6.9/−6.9	−8.1/−8.1	−5.9/−5.9	−6.5/−6.5	−6.3/−6.3	−6.2/−6.2	−6.6/−6.6
MM/GBSA			−30.3141	−31.2458	−13.8779	−27.6481	−27.6534	−18.5779	−18.8955
Binding Energy	R0/R1	b	−6.8/−6.8	−7.9/−7.9	−5.1/−5.1	−6.6/−6.6	−5.6/−5.6	−5.8/−5.8	−5.9/−5.9
MM/GBSA			−22.0902	−23.9910	−7.0321	−17.6371	−19.3959	−9.2248	−20.6117
Binding Energy	R0/R1	c	−6.8/−6.8	−8.1/−8.1	−5.8/−5.8	−6.3/−6.3	−6.3/−6.3	−6.2/−6.2	−6.7/−6.7
MM/GBSA			−26.1345	−28.4927	−10.3167	−24.8857	−23.8207	−14.7674	−17.0307
Binding Energy	R0/R1	d	−7/−7	−8.1/−8.1	−5.2/−5.2	−6.8/−6.8	−6.5/−6.5	−6.1/−6.1	−6.7/−6.7
MM/GBSA			−26.2805	−29.6158	−12.1225	−22.7717	−23.6754	−14.4347	−13.6539
Binding Energy	R0/R1	e	−7/−7	−8.1/−8.1	−6/−6	−6.7/−6.7	−5.8/−5.8	−6.1/−6.1	−6.7/−6.7
MM/GBSA			−27.2898		−19.5564	−25.4497	−26.4593	−17.3314	−18.9577
Binding Energy	R0/R1	f	−6/−6	−8.2/−8.2	−5.8/−5.8	−6.3/−6.3	−6.2/−6.2	−6/−6	−6.4/−6.4
MM/GBSA			−26.4517		−6.2475	−23.7315	−19.8909	−13.3104
Binding Energy	R0/R1	g	−6.2/−6.2	−8.2/−8.2	−5.8/−5.8	−6.5/−6.5	−6.2/−6.2	−6.3/−6.3	−5.9/−5.9
MM/GBSA			−28.2864		−14.2501	−24.4026	−24.7124	−16.8986	−20.7272

To avoid false positives, each docking calculation was performed twice (R0/R1). All energies values are kcal/mol.