Molecular Docking and Dynamic Simulation Revealed the Potential Inhibitory Activity of Opioid Compounds Targeting the Main Protease of SARS-CoV-2

Table 1

Energy scores for the complexes formed by the tested compounds 2-15 and reference [1] in the active site of the SARS-CoV-2 M^pro enzyme (PDB: 6LU7).

Code	Compounds	score	Residue	Type of interaction	(kcal/mol)	Length (Å)
	Ligand	-6.703	MET 165	H-donor	-1.0	3.70
			GLU 166	Pi-H	-1.2	4.68
1	7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol	-4.920	HIS 163	H-acceptor	-4.6	3.07
2	Morphine	-4.074	GLU 166	H-donor	-1.0	2.99
3	6-Acetylmorphine	-5.672	HIS 163	H-acceptor	-1.2	3.54
4	Dihydromorphine	-5.005	GLU 166	Pi-H	-1.9	4.10
5	Normorphine	-4.817	SER 144	H-donor	-0.5	2.96
			ASN 142	Pi-H	-0.6	4.36
6	Codeine	-5.563	ASN 142	Pi-H	-0.6	4.69
7	Ethylmorphine	-5.824	GLU 166	Pi-H	-1.7	4.26
8	Pholcodine	-5.738	GLU 166	Pi-H	-0.8	4.51
9	Oxymorphine	-5.010	SER 144	H-donor	-0.5	2.97
			ASN 142	Pi-H	-0.6	4.37
10	Apomorphine	-4.965	HIS 41	H-Pi	-2.4	3.54
			GLU 166	Pi-H	-0.6	4.81
			GLN 189	Pi-H	-1.0	4.47
11	Meperidine	-5.246	GLY 143	H-acceptor	-1.6	3.18
12	Tramadol	-5.229	GLU 166	Pi-H	-0.7	4.59
13	Levorphanol-3-hydroxy-N-methyl-morphine	-5.00	GLU 166	Pi-H	-1.7	4.35
14	Dextrophenol-3-hydroxy-N-methyl-morphine	-5.216	GLU 166	Pi-H	-1.5	4.44
15	Heroin	-5.465	HIS 163	H-acceptor	-11.0	2.89
			HIS 163	ionic	-5.3	2.89