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

Table 1

Structure of the molecules taken into study.

Serial number	CPD	R1	R2	R3	R4	R5	R6	R7	K562	ITP
									(IC50 𝜇M)	(IC50 𝜇M)
1	16a	H	OCH3	H	H	H	Cl	Cl	0.61	0.87
2	16b	OCH3	OCH3	OCH3	H	H	Cl	Cl	10	>10
3	16c	OH	OCH3	H	H	H	Cl	Cl	0.25	0.36
4	16d	OCH3	OH	H	H	H	Cl	Cl	5	6.8
5	16e	H	H	OCH3	OH	H	Cl	Cl	5	>2 𝜇M
6	16f	H	OCH3	H	OH	H	Cl	Cl	0.5	1.6
7	16g	OCH3	OH	OCH3	H	H	Cl	Cl	2.0	1.66
8	16h	H	OCH3	OH	OCH3	H	Cl	Cl	0.10	0.36
9	20c	H	OCH3	H	H	Cl	H	Cl	1.40	0.69
10	20e	OCH3	OCH3	OCH3	H	Cl	H	Cl	18	ND
11	20i	OH	OCH3	H	H	Cl	H	Cl	0.21	0.42
12	26a	H	H	H	H	H	OH	OH	2.3	>10
13	26b	H	OCH3	H	H	H	OH	OH	2.0	4.0
14	26c	OCH3	OCH3	H	H	H	OH	OH	2.0	>10
15	26d	OCH3	OCH3	OCH3	H	H	OH	OH	2.6	>10
16	26e	H	OH	H	H	H	OH	OH	2.0	ND
17	26f	OH	OH	H	H	H	OH	OH	2.6	ND
18	26h	OH	OCH3	H	H	H	OH	OH	1.50	1.93
19	26i	H	CF3	H	H	H	OH	OH	1.7	ND
20	26j	H	NO2	H	H	H	OH	OH	1.7	>10
21	27	H	OCH3	H	H	H	OCH3	OCH3	1.42	>2
22	28c	OH	OCH3	H	—	H	Cl	Cl	1.60	1.20
23	29b	H	OCH3	H	—	Cl	H	Cl	13	ND
24	29c	OCH3	H	H	—	Cl	H	Cl	15	ND
25	29f	OH	OCH3	H	—	Cl	H	Cl	5.10	ND
26	31a	H	H	H	—	Cl	H	Cl	0.29	1.70
27	31b	H	OCH3	H	—	Cl	H	Cl	0.22	0.53
28	31c	OCH3	H	H	—	Cl	H	Cl	0.25	0.69
29	31d	OCH3	OCH3	H	—	Cl	H	Cl	0.24	0.69
30	31e	OCH3	OCH3	OCH3	—	Cl	H	Cl	0.23	0.36
31	31f	H	Cl	H	—	Cl	H	Cl	1.60	ND
32	31g	H	Br	H	—	Cl	H	Cl	1.70	0.51
33	31h	H	NO2	H	—	Cl	H	Cl	1.90	ND
34	31i	H	OCOCH3	H	—	Cl	H	Cl	3.4	0.41
35	32a	H	OCH3	H	—	H	Cl	Cl	0.93	0.73
36	32b	OCH3	OCH3	OCH3	—	H	Cl	Cl	0.72	1.62