Table 4.

Binding energies (MMGBSA) of the complexes of matrix protein of 3CL protease and the selected compound.

Compound	MMGBSA dG Bind (kcal/mol)	MMGBSA dG Bind Coulomb (kcal/mol)	MMGBSA dG Bind Covalent (kcal/mol)	MMGBSA dG Bind Hbond (kcal/mol)	MMGBSA dG Bind Lipo (kcal/mol)	MMGBSA dG Bind Solv GB (kcal/mol)	MMGBSA dG Bind vdW (kcal/mol)
Oleuropein	84.54333529	33.26906716	1.250663764	4.130708122	24.65461085	28.35451159	52.09412451
δ-Hederin	0.09837639	−0.254694843	0.09837639	−10.3479	−10.34134391	10.74413339	−20.18357659
Zinc Oxide	688.1897843	−1668.717611	−52.87536451	−0.013621852	−0.013621852	2413.661494	−3.86511158
Dithymoquinone	−26.19458915	5.244208157	−1.027737214	−0.026064154	−12.49690125	13.12157949	−31.00967417