Table 5.

Summary of the molecular dynamics (MD) simulation results.

	Complex 1	Complex 2	Complex 3	Complex 4
Ligand	ChEMBL188068	ChEMBL188068	ChEMBL398869	ChEMBL398869
Target	Main protease	S-protein	Main protease	S-protein
Average Heavy atoms RMSD (nm)	1.19	1.27	0.49	2.60
Average Number of H-Bond	1.1	1.5	2.5	0.7
Radius of gyration (Å)	22.5363	18.2784	22.5389	18.26299
Average RMSF (Å)	1.35	1.05	1.42	1.06
Binding Energy (KJ/mol)	207.31 ± 20.4	120.01 ± 22.2	206.35 ± 15.43	82.29 ± 20.6