Table 2.

Summary of classical rigid docking and molecular mechanics/generalized born surface area (MM/GBSA) calculations of the two best models selected per meridianin F (F), convolutamine I (I) and J (J), and kororamide A (A) and B (B). To avoid false positives, each docking calculation was performed twice (R0/R1). All energies values are kcal/mol. For each target the first (left) column refers to the results of docking calculations while the second (right) column indicate the binding energy results obtained after MD calculations.

	GSK3β			CK1δ			DYRK1A			CLK1
	Binding Energy (kcal/mol)	Binding Energy (kcal/mol)		Binding Energy (kcal/mol)	Binding Energy (kcal/mol)		Binding Energy (kcal/mol)	Binding Energy (kcal/mol)		Binding Energy (kcal/mol)	Binding Energy (kcal/mol)
	R0/R1			R0/R1			R0/R1			R0/R1
F	−7.9/−7.9	−35.18	F	−7.2/−7.3	−38.55	F	−8.0/−7.8	−39.99	F	−8.7/−8.7	−37.71
	−7.7/−7.9	−34.73		−7.1/−7.1	−38.93		−7.8/−7.7	−39.91		−8.5/−8.5	−37.61
I	−5.6/−5.6	−23.08	I	−5.0/−5.0	−3.19	I	−5.6/−5.6	−26.52	I	−5.8/−5.5	−33.23
	−6.3/−6.3	−18.38		−5.4/−5.4	−11.26		−4.8/−4.8	−11.02		−5.8/−5.8	−31.93
J	−6.7/−6.7	−31.58	J	−6.2/−6.2	−37.76	J	−7.4/−7.4	−31.35	J	−6.0/−6.0	−21.47
	−5.9/−5.9	−31.61		−5.8/−5.8	−28.91		−7.0/−7.0	−32.27		−4.6/−4.6	−24.37
A	−8.3/−8.3	−34.88	A	−8.0/−8.0	−35.48	A	−8.2/−8.2	−32.94	A	−6.7/−6.7	−37.46
	−8.1/−8.1	−31.02		−7.4/−7.4	−33.94		−6.7/−6.7	−14.61		−2.9/−2.9	−38.93
B	−9.1/−9.1	−31.80	B	−8.1/−8.1	−28.68	B	−7.7/−7.7	−23.83	B	−4.4/−4.4	−28.71
	−8.3/−8.3	−32.34		−6.6/−6.6	−35.53		−7.3/−7.3	−24.29		−4.0/−4.0	−22.96