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Table 7 Molecular Docking Results for known inhibitors (AID743024) against PfM18AAP

From: 3D QSAR, pharmacophore and molecular docking studies of known inhibitors and designing of novel inhibitors for M18 aspartyl aminopeptidase of Plasmodium falciparum

IUPAC Name

Gold Score

G-Score (kcal/mol)

X-Score (kcal/mol)

H Bond

No. of Hydrophobic Interaction

No. of NB Interactions

pIC50 Value

4-[(7-chloroquinolin-4-yl)amino]-2-(diethylamino methyl)phenol

36.57

-5.35

-8.09

Ser116

13

33

6.72

7-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]quinolin-4-amine

35.17

-5.40

-7.48

-

11

60

6.18

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethoxyquinolin-4-amine

33.65

-6.43

-7.08

His342

9

72

5.85

N-[2-(3,4-dimethoxyphenyl)ethyl]isoquinolin-4-amine

33.45

-4.97

-7.17

-

11

59

5.34

4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol

32.56

-7.80

-7.38

Ser414

12

70

6.2

3-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol

32.41

-5.67

-7.36

Glu284

Ser414

10

77

5.56

N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]quinolin-4-amine

32.31

-4.85

-7.35

-

11

61

6.34

1-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-amine

32.11

-4.70

-7.10

Ser116

11

61

5.16

4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol

31.89

-5.25

-7.19

Glu284

Ser414

10

62

5.4

4-[3-(acridin-9-ylamino)propyl]benzene-1,2-diol

30.58

-5.65

-7.63

His87

Asp89

6

46

5.43

  1. H Bond Hydrogen-Bond, NB Non Bonded