Table 5.

Binding affinity between the optimized ligands and PL^pro enzyme of SARS CoV-2 with 7JRN.

Compound Name	Binding affinity (fitness)	Protein residue name	Compound residue name	H-Bond length (Å)	Bond energy (kcal/mol)	Protein residue name	VDW Energy (kcal/mol)
HL	−100.3	ASP-164.A	HN	2.796	−7.336	TYR-264.A	−13.628
		ARG-166.A	S	2.207	−4.194	TYR-268.A	−18.029
						GLN-269.A	−6.064
CH3L	−102.8	ASP-164.A	HN	2.493	−6.15	TYR-264.A	−14.249
		ARG-166.A	S	1.988	−8.18	ASN-267.A	−4.6208
						TYR-268.A	−18.118
						GLN-269.A	−7.142
NO2L	−107.6	GLY-163.A	O	2.844	−3.467	TYR-264.A	−14.578
		ASP-164.A	HN	2.552	−7.718	ASN-267.A	−4.069
		ARG-166.A	S	2.098	−6.533	TYR-268.A	−16.955
						GLN-269.A	−7.008
						TYR-273.A	−4.521