3D-QSAR and Docking Studies of a Series of β-Carboline Derivatives as Antitumor Agents of PLK1

Table 1

Structures and potencies toward HepG2 tumor cell lines of compounds 1–40.

Comp.	Substituents					pIC50 (exp.)	pIC50 (cal.)
	R1	R2	R3	R7	R9
1	3,4,5-trimethoxyphenyl	—	CO2C2H5	H	H	3.78	3.97
3	3,4,5-trimethoxyphenyl	—	CO2H	H	n-C4H9	3.68	3.64
4	3,4,5-trimethoxyphenyl	—	CONH(CH2)2OH	H	n-C4H9	4.06	3.92
11	H	—	CONH(CH2)2NH2	H	n-C4H9	4.08	4.24
12	H	—	CONH(CH2)6NH2	H	n-C4H9	4.02	3.96
𝟏𝟑^a	CH3	—	CONH(CH2)2OH	H	n-C4H9	3.85	4.15
14	CH3	—	CONH(CH2)2NH2	H	n-C4H9	4.66	4.68
𝟏𝟓^a	CH3	—	CONH(CH2)2NH2	H	CH2C6H5	4.46	3.77
17	H	—	CONH(CH2)2NH2	H	CH2C6H5	3.98	3.9
𝟏𝟖^a	H	—	CONH(CH2)6NH2	H	CH2C6H5	4.23	4.27
𝟐𝟏^a	CH3	—	CH2OH	H	n-C4H9	3.89	3.74
23	CH3	—	CHO	H	n-C4H9	3.84	3.69
29	CH3	CH2C6H5	H	H	H	4.16	4.23
30	CH3	(CH2)3C6H5	H	H	H	4.48	4.56
31	CH3	CH2C6H5	CO2C2H5	H	H	4.28	4.22
32	CH3	CH2C6H5	H	OCH3	H	4.26	4.08
33	H	n-C4H9	H	H	H	4.03	4.04
𝟑𝟒^a	H	CH2C6H5	H	H	H	4.11	4.22
35	H	(CH2)3C6H5	H	H	H	4.35	4.42
40	CH3	—	H	OH	C2H5	3.87	3.89
𝟒𝟏^a	CH3	—	H	OH	n-C4H9	4.09	4.42
42	CH3	—	H	OH	i-C4H9	3.94	4.03
43	CH3	—	H	OH	(CH2)3C6H5	4.55	4.52
44	CH3	—	H	OC2H5	C2H5	4.16	4.21
45	CH3	—	H	OCH2C6F5	C2H5	3.63	3.71
𝟒𝟔^a	CH3	—	H	OC2H5	n-C4H9	4.36	4.38
47	CH3	—	H	OCH(CH3)2	n-C4H9	4.52	4.44
48	CH3	—	H	OC4H9	n-C4H9	4.81	4.74
49	CH3	—	H	OC10H21	n-C4H9	3.90	3.71
50	CH3	—	H	OC4H9	i-C4H9	4.92	4.94
51	CH3	—	H	OCH2C6H5	i-C4H9	4.65	4.66
𝟓𝟐^a	CH3	—	H	OCH(CH3)2	(CH2)3C6H5	4.84	4.5
53	CH3	—	H	OC8H17	(CH2)3C6H5	3.98	4.12
𝟓𝟒^a	CH3	—	H	OCH2C6H5	(CH2)3C6H5	4.80	4.44
55	CH3	—	H	OCH2C6F5	(CH2)3C6H5	3.83	4.05
56	CH3	CH2C6H5	H	OC2H5	C2H5	4.84	4.76
57	CH3	CH2C6H5	H	OCH2C6F5	C2H5	5.80	5.65
58	CH3	CH2C6H5	H	OC4H9	i-C4H9	5.74	5.6
𝟓𝟗^a	CH3	CH2C6H5	H	OCH2C6F5	i-C4H9	5.72	5.33
60	CH3	CH2C6H5	H	OC8H17	(CH2)3C6H5	5.41	5.63

aTest set.