Table 1 The inhibitory activities of the synthesized compounds (6a–j) towards eelAChE and eqBuChE.

From: Synthesis, biological evaluation, molecular docking, and MD simulation of novel 2,4-disubstituted quinazoline derivatives as selective butyrylcholinesterase inhibitors and antioxidant agents

Compounds

R

eelAChE: IC50 (µM)a

eelAChE: % inhibitionb

eqBuChE:

IC50 (µM)a

eqBuChE: % inhibitionb

Selectivity index to BuChEc (SI)

6a

2-Br

> 50

12.45 ± 2.74

 > 50

30.64 ± 2.15

–

6b

2-OH

> 50

8.7 ± 1.15

37.23

52.3 ± 2.17

–

6c

2-NH2

> 50

6.15 ± 3.15

26.85

64.08 ± 2.32

–

6d

3-Br

> 50

23.49 ± 1.03

41.75

56.14 ± 4.17

–

6e

3-CF3

> 50

16.50 ± 3.05

43.54

58.75 ± 1.37

–

6f

4-Me

> 50

40.34 ± 3.55

0.52

96.74 ± 2.57

> 96

6g

4-OMe

> 50

11.04 ± 4.64

48.34

51.48 ± 3.25

–

6h

2,4-di-OMe

47.65

52.43 ± 2.33

6.74

87.47 ± 3.08

7.1

6i

5-Cl-2-OMe

> 50

13.67 ± 1.94

 > 50

26.64 ± 3.19

–

6j

2-OH-5-Me

> 50

45.25 ± 2.91

3.65

91.63 ± 3.26

> 13.6

Donepezil

–

0.027 ± 0.01

80.97 ± 1.90

10.6 ± 2.1

86.53 ± 2.07

–

  1. aIC50: 50% inhibitory concentration (mean ± SD of three independent experiments).
  2. b%inhibition at 50 µM concentration for eelAChE and eqBuChE, respectively.
  3. cSelectivity index to BuChE (SI): IC50 for AChE/ IC50 for BuChE.
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