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Table 8 Molecular Docking Results for known inhibitors (AID1822) 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

S. No. Chemical Substance ID G-Score (kcal/mol) X-Score (kcal/mol) HBond No. of Hydro-phobic Interactions No. of NB Interactions % Inhibition
C1 49644635 -7.72 -8.42 Gly509 8 68 32.65
C2 24707924 -7.71 -9.54 Ser116, Asp325, Met436, Lys463 8 76 75.26
C3 26665815 -7.48 -6.51 Ser116, Cys508 4 32 31.93
C4 50086555 -7.36 -7.66 Ser116, Glu380, His438, Ser510 7 35 55.6
C5 49647140 -7.143 -7.04 Ser116, Met436, His438, Lys463 7 29 55.21
C6 47195345 -7.11 -8.14 His438, Asp325, Glu380, His87, His535 7 37 28.24
C7 49644096 -7.07 -7.37 Asp325, Glu380, Ser510, His 535 4 39 37.43
C8 24779308 -6.88 -7.29 His 87,Asp325, Glu380,His535 6 38 37.29
C9 17504161 -6.57 -7.92 Ser116, Asp435, Met436, Lys463 9 32 53.68
C10 11532952 -6.52 -7.57 His438 9 36 36.43