Target Based Designing of Anthracenone Derivatives as Tubulin Polymerization Inhibiting Agents: 3D QSAR and Docking Approach

Table 5

Docking summary for the designed compounds.

Compound	Structure	Binding energy (kcal/mol)	Ki predicted activity	Torsional energy (kcal/mol)	H-bonding “residue”
N1		−9.69	78.32 nM	1.79	Asn-101; Asp-251; Asn-249; Leu-248
N2		−8.36	739.94 nM	2.09	Asn-101; Lys-254
N3		−8.91	296.44 nM	1.49	Asn-101; Thr-197
N4		−8.81	348.65 nM	1.79	Ser-178
N5		−8.26	881.59 nM	0.89	—; (only polar interactions)
N6		−8.36	744.37 nM	1.79	Asn-101; Lys-254; Asn-249
N7		−8.23	928.62 nM	1.79	Asn-101
N8		−8.48	611.75 nM	1.49	Asn-101
N9		−7.03	7.0 𝜇M	2.68	Thr-179
N10		−6.81	10.24 𝜇M	2.09	Val-181