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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