Skip to main content
. 2021 Dec 22;7(1):875–899. doi: 10.1021/acsomega.1c05519

Table 1. Receptor Interactions and Binding Energies of the Tested Anthelmintic Drugs (1–13) and the Docked Benzimidazole–Urea Inhibitor (14) at the Binding Site of the VEGFR-2 Receptor.

no. anthelmintic drug Sa rmsdb amino acid bonds distance (A)
1 fenbendazole –8.18 1.08 Leu838/H2O bridged H bond 2.74
        Leu838/H2O bridged H bond 2.89
        Cys917/H-donor 2.96
        Cys917/H-acceptor 3.12
        Leu838/pi-H 3.98
        Val846/pi-H 4.69
2 mebendazole –8.12 0.93 Leu838/H2O bridged H bond 2.68
        Leu838/H2O bridged H bond 2.93
        Cys917/H-donor 2.97
        Cys917/H-acceptor 3.08
        Leu838/pi-H 4.03
3 albendazole –7.91 1.15 Leu838/H2O bridged H bond 2.74
        Leu838/H2O bridged H bond 2.90
        Cys917/H-donor 3.01
        Cys917/H-acceptor 3.12
        Leu838/pi-H 4.01
4 ricobendazole –7.85 1.31 Leu838/H2O bridged H bond 2.77
        Cys917/H-donor 2.89
        Leu838/H2O bridged H bond 2.99
        Cys917/H-acceptor 3.03
        Leu838/pi-H 4.09
5 cyclobendazole –7.60 1.66 Leu838/H2O bridged H bond 2.83
        Cys917/H-donor 2.86
        Leu838/H2O bridged H bond 2.97
        Cys917/H-acceptor 3.02
        Leu838/pi-H 4.06
6 oxibendazole –7.58 1.05 Cys917/H-donor 2.80
        Leu838/H2O bridged H bond 2.92
        Cys917/H-acceptor 3.09
        Leu838/pi-H 4.03
7 oxfendazole –7.54 1.69 Leu838/H2O bridged H bond 2.75
        Cys917/H-acceptor 3.63
        Leu838/pi-H 4.04
8 dribendazole –7.53 1.31 Cys917/H-donor 2.85
        Leu838/H2O bridged H bond 2.91
        Cys917/H-acceptor 3.06
        Leu838/pi-H 4.03
        Val846/pi-H 4.82
9 parbendazole –7.46 1.06 Cys917/H-donor 2.80
        Leu838/H2O bridged H bond 2.92
        Cys917/H-acceptor 3.05
        Leu838/pi-H 4.06
        Val846/pi-H 4.72
10 bendazole –6.84 0.70    
11 tiabendazole –6.62 0.59 Leu838/H2O bridged H bond 2.82
        Leu838/H2O bridged H bond 2.92
        Cys917/H-acceptor 3.30
        Leu838/pi-H 3.97
12 triclabendazole –6.40 1.18 Leu838/H2O bridged H bond 2.83
        Cys917/H-acceptor 3.22
        Leu838/pi-H 3.89
13 flubendazole –5.94 1.05 Leu838/H2O bridged H bond 2.72
        Leu838/H2O bridged H bond 2.88
        Cys917/H-donor 2.96
        Cys917/H-acceptor 3.09
        Leu838/pi-H 4.06
        Val846/pi-H 4.78
14 benzimidazole urea inhibitor (GIG) –11.15 1.39 Cys917/H-donor 2.82
        Glu883/H-donor 2.86
        Glu883/H-donor 2.89
        Leu838/H2O bridged H bond 2.92
        Asp1044/H-acceptor 2.94
        Cys917/H-acceptor 3.10
        Leu838/pi-H 4.02
a

S: score of a compound inside the binding pocket of protein (kcal/mol).

b

rmsd/refine: root-mean-square deviations among heavy atoms of crystallized structure (prerefinement) and those of the obtained binding mode (postrefinement).