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. 2021 Jan 8;27:e20200073. doi: 10.1590/1678-9199-JVATITD-2020-0073

Table 2. Binding energies between compounds tested and molecular targets (kcal.mol-1).

Compounds Binding energy (kcal.mol-1)
1NHW Δ 1O5X Δ 2OK8 Δ 2VFA Δ 3AZB Δ 3BPF Δ 4N0Z Δ 4P7S Δ PfATP6 Δ PfHT Δ
Crystallographic -8.3 -5.3 -2.0 -5.8 -6.3 -6.3 -4.3 -6.0 -7.2 -5.7
Dehydrobufotenine -6.9 -1.4 -5.6 0.3 -2.6 0.6 -2.1 -3.7 -0.4 -5.9 -5.8 -0.5 -3.9 -0.4 -5.0 -1.0 -6.6 -0.6 -5.8 0.1
Marinobufotoxin -9.9 1.6 -5.9 0.6 -7.9 5.9 -9.2 3.4 -6.8 0.5 -7.5 1.2 -6.6 2.3 -7.3 1.3 -9.3 2.1 -8.8 3.1
Marinobufagin -10.9 2.6 -5.8 0.5 -8.4 6.4 -9.0 3.2 -6.6 0.3 -7.7 1.4 -6.6 2.3 -7.9 1.9 -8.2 1.0 -9.9 4.2
Bufalin -10.8 2.5 -6.1 0.8 -7.9 5.9 -9.4 3.6 -7.2 0.9 -7.1 0.8 -7.1 2.8 -8.6 2.6 -8.3 1.1 -9.3 3.6
D-glucose - - - - - - - - - -4.3 0.2