Table 4.  Energetic components of the binding free energy of RdRp and natural polyphenols along with remdesivir complexes in kcal/mol. Data are represented as average ± SEM.
Components  Remdesivir  EGCG  TF3  TF2b  TF2a
ΔEvdW  −31.85 ± 0.15  −25.11 ± 0.18  −37.82 ± 0.21  −30.66 ± 0.23  −22.55 ± 0.19
ΔEelec  −98.40 ± 0.70  −69.38 ± 0.73  −123.63 ± 0.88  −47.18 ± 0.64  −95.28 ± 1.27
ΔGpol  109.97 ± 0.57  71.62 ± 0.48  124.47 ± 0.58  55.01 ± 0.49  94.94 ± 1.10
ΔGnp  −4.29 ± 0.01  −4.15 ± 0.01  −5.29 ± 0.01  −3.91 ± 0.01  −4.28 ± 0.02
aΔGsolv  105.68 ± 0.57  67.47 ± 0.48  119.18 ± 0.58  51.1 ± 0.49  90.66 ± 1.10
bΔGpol + elec  11.57 ± 0.90  2.24 ± 0.87  0.84 ± 1.05  7.83 ± 0.80  −0.34 ± 1.68
cΔEMM  −130.25 ± 0.71  −94.49 ± 0.75  −161.45 ± 0.90  −77.84 ± 0.68  −117.83 ± 1.28
ΔGbindSim  −24.57 ± 0.91  −27.02 ± 0.89  −42.27 ± 1.07  −26.74 ± 0.83  −27.17 ± 1.69
a  ΔGsolv = ΔGnp + ΔGpol,
b  ΔGpol + elec = ΔEelec + ΔGpol,
c  ΔEMM = ΔEvdW + ΔEelec.