Table A2.
Summary of classical rigid docking calculations of the derived analogues compound set over the CK1δ 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).
| CK1δ | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 2 | 3 | 4 | 5 | 6 | 7 | |||
| Binding Energy | R0/R1 | a | −5.1/−5.1 | −7.7/−7.7 | −5.2/−5.2 | −5.3/−5.3 | −5.6/−5.6 | −5.6/−5.6 | −5.3/−5.3 |
| MM/GBSA | −35.4499 | −3.7149 | −26.5327 | −26.4630 | −18.4901 | ||||
| Binding Energy | R0/R1 | b | −5.8/−5.8 | −7.7/−7.7 | −5.5/−5.5 | −5.3/−5.3 | −5.8/−5.8 | −5.6/−5.6 | −5.2/−5.2 |
| MM/GBSA | −24.0479 | −30.2266 | −21.2435 | −6.4142 | −11.6429 | ||||
| Binding Energy | R0/R1 | c | −5.6/−5.6 | −7.6/−7.6 | −4.8/−4.8 | −5.7/−5.7 | −5.2/−5.2 | −5.1/−5.1 | −5.6/−5.6 |
| MM/GBSA | −29.9803 | −19.4546 | −22.8644 | −26.4159 | −12.0871 | ||||
| Binding Energy | R0/R1 | d | −5.9/−5.9 | −7.5/−7.5 | −4.7/−4.7 | −5.5/−5.5 | −5.9/−5.9 | −5.1/−5.1 | −5.5/−5.5 |
| MM/GBSA | −19.8892 | −25.5694 | |||||||
| Binding Energy | R0/R1 | e | −6.1/−6.1 | −7.5/−7.5 | −5.4/−5.4 | −5.3/−5.3 | −5.1/−5.1 | −5.3/−5.3 | −5.3/−5.3 |
| MM/GBSA | −37.8982 | −28.6573 | −28.5831 | −16.2323 | |||||
| Binding Energy | R0/R1 | f | −6.2/−6.2 | −7.5/−7.5 | −5.4/−5.4 | −5.2/−5.2 | −5.1/−5.1 | −5.5/−5.5 | −5.4/−5.4 |
| MM/GBSA | −34.6944 | −22.6616 | −26.3915 | −13.6562 | −15.4050 | ||||
| Binding Energy | R0/R1 | g | −6.1/−6.1 | −7.3/−7.3 | −4.8/−4.8 | −5.2/−5.2 | −5.1/−5.1 | −5.6/−5.6 | −5.5/−5.5 |
| MM/GBSA | −33.2393 | −28.7631 | −26.0731 | −28.0238 | |||||
To avoid false positives, each docking calculation was performed twice (R0/R1). All energies values are kcal/mol.