Table 2.

Binding free energy ($\Delta G_{bind}$) values (in Kcal/mol) and their components for the nsp16 systems by MM/GBSA. The experimental free energy ($\Delta G_{exp}$) for SFG and SAM analogs were calculated from IC₅₀ values obtained by Bobileva et al. [11].

System	$$\mathbf{\Delta }{\mathit{E}}_{\mathit{v}\mathit{d}\mathit{W}}$$	$$\mathbf{\Delta }{\mathit{E}}_{\mathit{e}\mathit{l}\mathit{e}}$$	$$\mathbf{\Delta }{\mathit{G}}_{\mathit{G}\mathit{B}}$$	$$\mathbf{\Delta }{\mathit{G}}_{\mathit{S}\mathit{A}}$$	$$\mathbf{\Delta }{\mathit{G}}_{\mathit{b}\mathit{i}\mathit{n}\mathit{d}}$$	$$\mathbf{\Delta }{\mathit{G}}_{\mathit{e}\mathit{x}\mathit{p}}$$
SAM	−51.2 ± 0.1	−370.4 ± 0.3	358.4 ± 0.2	−6.8 ± 0.1	−70.0 ± 0.1	-
SFG	−45.2 ± 0.1	−83.5 ± 0.3	94.8 ± 0.2	−5.9 ± 0.1	−39.8 ± 0.1	−8.3
1a	−41.8 ± 0.1	72.0 ± 0.7	−71.0 ± 0.5	−6.0 ± 0.1	−46.8 ± 0.2	−10.2
2a	−48.3 ± 0.1	34.8 ± 0.4	−38.8 ± 0.3	−6.4 ± 0.1	−58.7 ± 0.2	−11.5
2b	−51.9 ± 0.1	−54.6 ± 0.3	63.2 ± 0.1	−6.3 ± 0.1	−49.6 ± 0.2	−9.6
4c	−47.8 ± 0.1	98.8 ± 0.5	−74.9 ± 0.3	−6.2 ± 0.1	−30.1 ± 0.2	−5.0