Table 4.

Free energy (MM-GBSA) analysis of SARS-CoV-2 Mpro interaction with compounds 4,5,10 and 14.

Compound	ΔG or ΔGBind	ΔGCoulomb	ΔGCovalent	ΔGH-bond	ΔGSA or ΔGSol_Lipo	ΔGSolv or ΔGSolGB	ΔGPacking	ΔGvdW
4	−35.07	−33.32	2.08	−4.18	−4.54	24.86	−1.27	−18.70
5	−34.59	−23.70	2.28	−3.97	−7.85	30.94	−2.78	−29.51
10	−31.44	−21.82	1.68	−2.14	−4.07	12.02	−1.47	−15.64
14	−15.38	−15.53	6.80	−3.29	−4.59	22.23	−1.45	−19.55

ΔG_Covalent, ΔG_vdW, ΔG_Solv or ΔG_SolGB, ΔG_Coulomb, ΔG_H-bond, ΔG_Packing, ΔG_SA or ΔG_Sol-Lipo, and ΔG or ΔG_Bind stands for minimized molecular mechanics energies namely covalent binding energy, van der Waals’ energy, solvation energy, coulomb energy, energy due to H-bonds, packing energy, lipophilic energy, and binding energy, respectively. All the energies are in kcal/mol.