Table 4.

Binding affinity values of the studied compounds obtained from the docking simulations against the Ab1 kinase domain.

Ligand	Experimental Binding Affinity (kcal mol−1)	Ki (nM)	Predicted Binding Affinity (kcal mol−1)
Imatinib	−11.18 [a]	13.0 [38]	−13.3
LMQC01	-	-	−8.6
LMQC04	-	-	−12.2

^[a] Values calculated from experimentally determined inhibition constants (Ki), found in the PDBs, according to the equation ΔG = R.T.lnKi [39,40], were R (gas constant) = 1.987 × 10⁻³ kcal/(mol K) and T (temperature) = 310 K.