QSAR, molecular docking studies, ligand-based design and pharmacokinetic analysis on Maternal Embryonic Leucine Zipper Kinase (MELK) inhibitors as potential anti-triple-negative breast cancer (MDA-MB-231 cell line) drug compounds

Bulletin of the National Research Centre

Table 1 The inhibitory concentration of parthenolide derivatives for template molecule 1

No.	R₁	R₂	R₃	Observed activities (µM)	Calculated activities pIC₅₀
1	H	H	H	1.35	5.8697
2	CF₃	H	H	0.74	6.1308
3	F	H	H	1.80	5.7447
4	Cl	H	H	1.42	5.8477
5	Br	H	H	1.33	5.8761
6	Me	H	H	1.79	5.7471
7	OMe	H	H	0.46	6.3372
8	OEt	H	H	0.34	6.4685
9	H	CF₃	H	0.83	6.0809
10	H	F	H	1.73	5.7610
11	H	Cl	H	1.78	5.7496
12	H	Br	H	1.64	5.7852
13	H	Me	H	1.08	5.9666
14	H	OMe	H	1.84	5.7352
15	H	H	CF₃	2.52	5.5986
16	H	H	F	1.32	5.8794
17	H	H	Cl	1.22	5.9136
18	H	H	Br	1.02	5.9914
19	H	H	Me	2.27	5.6430
20	H	H	i-Pr	1.33	5.8761
21	H	H	OMe	1.73	5.7610
22	H	H	OEt	1.58	5.8013
23	H	H	OAc	1.15	5.9393
24	H	H	NO₂	1.93	5.7144
25	H	H	CN	1.80	5.7447
26	H	H	OH	1.89	5.7235
27	H	OMe	OH	2.01	5.6968