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

^aΔG_solv = ΔG_np + ΔG_pol,

^bΔG_{pol + elec} = ΔE_elec + ΔG_pol,

^cΔE_MM = ΔE_vdW + ΔE_elec.