Table 4.

Thermodynamic Binding Free Energy Profiles for the molecules and standard drugs towards COVID-19 S_gp.

Energy Components (kcal/mol)
Complex	Δ EvdW	ΔEelec	ΔGgas	ΔGsolv	ΔGbind
CSP	−46.272 ± 3.763	−27.793 ± 0.3550	−74.065 ± 8.3195	38.556 ± 6.734	−35.509 ± 3.368
ZFK	−34.010 ± 4.284	−13.058 ± 3.432	−47.0716 ± 8.102	22.829 ± 4.564	−24.242 ± 4.372
Lead Molecules
C3G	−45.927 ± 5.534	−16.494 ± 2.686	−62.423 ± 4.644	20.112 ± 1.459	−42.310 ± 6.436
K7G	−35.013 ± 3.533	−33.445 ± 4.295	−68.459 ± 5.168	36.249 ± 3.855	−32.210 ± 3.218
GRN	−36.302 ± 2.984	−17.337 ± 4.67	−53.642 ± 6.4552	26.719 ± 4.500	−26.922 ± 2.926
EGCG	−25.606 ± 2.581	−16.849 ± 2.878	−42.455 ± 5.547	22.623 ± 3.860	−19.832 ± 3.385
HCR	−31.520 ± 3.943	54.832 ± 6.743	23.309 ± 0.648	−40.648 ± 3.463	−17.338 ± 3.831

ΔEele electrostatic energy, ΔEvdW van der Waals energy, ΔGbind total binding free energy, ΔGsol solvation free energy, ΔEgas gas-phase free energy.