Table 8.

Table displaying binding energy of 3CLpro-compound complexes obtained by MM–PBSA.

S No.	Protein/Protein-ligand complex	Van der Waal Energy (KJmol−1)	Electrostatic Energy (KJ mol−1)	Polar salvation energy (KJ mol−1)	SASA energy (KJ mol−1)	Binding Energy (KJ mol−1)
R	3CLpro -X77 complex	−114.85 ± 8.88	−8.42 ± 6.92	81.55 ± 11.92	−15.657 ± 1.025	−57.380 ± 9.773
1	3CLpro-compound 21 complex	−112.59 ± 8.72	−13.90 ± 8.01	88.28 ± 13.74	−15.199 ± 1.494	−53.415 ± 10.654
2	3CLpro-compound 22 complex	−93.1 ± 18.14	−20.05 ± 1.03	77.97 ± 40.20	−12.302 ± 2.176	−47.490 ± 34.959
3	3CLpro-compound 23 complex	−27.24 ± 8.26	−2.62 ± 11.15	6.07 ± 47.33	−4.210 ± 1.751	−28.003 ± 48.454
4	3CLpro-compound 31 complex	−0.23 ± 0.22	0.10 ± 1.43	8.86 ± 60.08	0.010 ± 1.502	8.739 ± 60.651
5	3CLpro-compound 40 complex	−111.82 ± 17.44	−14.84 ± 9.42	71.04 ± 20.59	−14.801 ± 2.107	−70.419 ± 11.211