Table 5.

Summary of molecular mechanics/generalized born surface area (MM/GBSA) calculations of the best derived analogues over the four targets studied. Lowercase letters indicate the halogen substituent group (a–g), as described in Table 4.

	GSK3β		CK1δ		DYRK1A		CLK1
	Binding Energy		Binding Energy		Binding Energy		Binding Energy
Compound 1	a	−30.3141	a	−35.4499	e	−32.8862	g	−30.3541
Compound 2	a	−31.2458	e	−37.8982	a	−37.8422	a	−34.1041
Compound 3	a	−13.8779	g	−28.7631	a	−15.2733	f	−20.4786
Compound 4	a	−27.6481	e	−28.6573	a	−30.7518	e	−28.3695
Compound 5	a	−27.6534	e	−28.5831	a	−31.2535	c	−29.4190
Compound 6	a	−18.5779	a	−26.4630	a	−18.9387	g	−30.7737
Compound 7	a	−18.8955	a	−18.4901	a	−20.8203	g	−25.4765

All energies values are kcal/mol. Maeridianin F results come from our previus publication [37].