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. 2022 Jul 1;28:e20210108. doi: 10.1590/1678-9199-JVATITD-2021-0108

Table 3. Docking results for eugenol derivatives FB1, FB4, and FB9 to the channel of the S. mansoni Na+/K+-ATPase.

Ligand-enzyme interaction
Compound Binding energy (kcal/mol) Van der Waals Hydrogen bond Cation-pi pi-pi stacking
FB1 -5.0 Gly91, Leu120, Gly310, Ile312, Val313, Phe773 C=O:Thr787; H3CO:Cys95 - -
FB4 -6.1 Leu116, Glu303, Ile306, Phe307, Ile311, Val313, Thr787 (H2N)2C=N-N=C:Gly310 (H2N)2C=N-N=C:Phe773 -
FB9 -6.3 Leu94, Phe307, Gly310, Val313, Tyr776, Ile777 Ar’-COO-Ar:Thr787 - Ar’-COO-Ar:Phe773