Table 4.

Binding affinity between the optimized ligands and M^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	−113.5	GLU-166.A	N	2.350	−5.242	HIS-41.A	−6.281
		ARG-188.A	O	2.215	−7.000	HIS-164.A	−4.972
		THR-190.A	O	2.440	−2.851	GLN-189.A	−10.762
CH3L	−105.2	HIS-164.A	HC	2.839	−4.255	HIS-41.A	−6.692
		GLU-166.A	HC	2.093	−6.692	ARG-188.A	−12.187
			N	1.754		GLN-189.A	−7.916
NO2L	−128.6	GLY-143.A	O	2.244	−3.500	HIS-41.A	−4.754
		SER-144.A	O	2.281	−7.995	LEU-167.A	−4.271
		CYS-145.A	O	2.046	−9.500	GLN-189.A	−8.121
			O	2.005	−6.210
		HIS-164.A	HN	2.981	−6.474
		GLU-166.A	HC	2.488	−3.343