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

Table 4

Docking summary for the selected eligible anthracenone derivatives.

CPD	IPT IC50 (𝜇M)	Binding energy (kcal/mol)	Ki predicted activity	Torsional energy (kcal/mol)	H-bonding “residue”
16c	0.36	−8.26	882.37 nM	0.89	Ser-140
					Gln-247
16f	1.60	−8.22	945.09 nM	0.89	Asp-251
16h	0.36	−8.07	1.22 uM	1.19	Asn-101
20c	0.69	−8.73	398.87 nM	0.6	Asn-258
20i	0.42	−8.80	351.79 nM	0.89	Val-181
31a	1.70	−8.62	482.67 nM	0.6	—
					(only polar interactions)
31b	0.53	−8.91	293.25 nM	0.89	Val-238
31c	0.69	−8.98	259.6 nM	0.89	Val-181 NH
31d	0.69	−8.16	1.04 uM	1.19	Asn-101
					Ser-178
31e	0.36	−7.91	1.6 uM	1.49	Asn-101
					Ser-178
Colchicine	1.40	−9.47	114.73 nM	1.79	Val-181
					Asn-101