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. 2020 Oct 20;127:104063. doi: 10.1016/j.compbiomed.2020.104063

Table 3.

Binding free energy (MM-PBSA) analysis of SARS-CoV-2 E-drug complexes.

DrugBank ID Binding Energy (kJ/mol) Van der waal's Energy (kJ/mol) Electrostatic Energy (kJ/mol) Polar Solvation Energy (kJ/mol) SASA Energy (kJ/mol)
DB00755 −412.8 ± 12.8 −185.2 ± 13.4 −502.7 ± 14.6 293.0 ± 7.3 −17.9 ± 0.9
DB00784 −381.4 ± 11.9 −191.7 ± 11.1 −424.9 ± 13.2 249.7 ± 6.8 −14.4 ± 0.6
DB00904 −227.1 ± 9.9 −232.5 ± 9.5 −6.8 ± 2.5 28.6 ± 2.2 −16.4 ± 0.7
DB06697 −173.5 ± 9.5 −187.2 ± 8.7 −2.4 ± 0.8 31.5 ± 3.0 −15.4 ± 0.8