TABLE 8.

Docking results ± SD of the compounds (1), (2), (SB), (BTZ), and anticancer drugs to 6LU7 (kcal mol⁻¹)

	(1)	(2)	(SB)	(BTZ)	Favipiravir
Estimated free energy of binding[ a ]	−7.58 ± 0.04	−8.28 ± 0.07	−6.25 ± 0.22	−4.98 ± 0.01	−3.77 ± 0.06
Final intermolecular energy	−8.78 ± 0.04	−9.17 ± 0.06	−7.86 ± 0.51	−5.28 ± 0.01	−4.07 ± 0.06
vdW + Hbond + desolve energy	−8.25 ± 0.03	−8.63 ± 0.06	−4.45 ± 0.53	−5.24 ± 0.01	−4.00 ± 0.09
Electrostatic energy	−0.52 ± 0.01	−0.54 ± 0.01	−3.59 ± 0.32	−0.04 ± 0.01	−0.07 ± 0.03
Final total internal energy	−1.50 ± 0.06	−2.37 ± 0.10	−0.97 ± 0.13	−0.23 ± 0.01	−0.23 ± 0.25
Torsional free energy	1.19 ± 0.01	0.89 ± 0.01	1.79 ± 0.01	0.3 ± 0.01	0.3 ± 0.01
Unbound system's energy	−1.50 ± 0.06	−2.37 ± 0.10	−0.97 ± 0.13	−0.23 ± 0.01	−0.23 ± 0.25

^a ΔG _binding = ΔG _{vdW + hb + desolve} + ΔG _elec + ΔG _total + ΔG _tor − ΔG _unb.