Table 2. Docking Score and Glide Energy (in kcal/mol) of the Co-Crystal (O6K) Inhibitor and Shortlisted Drugs from the Drug Bank against Mpro-COVID-19 (PDB ID: 6Y2F).

compounds	hydrogen binding interactions	distance (Å)	hydrophobic interactions	docking score (kcal/mol)	glide energy (kcal/mol)
co-crystal (O6K) α-ketoamide	Asn142(N—H···O)	3.23	Thr25, Thr26, Leu27, His41, Val42, Met49, Tyr54, Phe140, Leu141, Ser144, Cys145, His163, His164, Met165, Leu167, Pro168, Asp187, Arg188, Thr190, and Ala191	–10.983	–78.884
	Gly143(N—H···O)	2.77
	Glu166(N—H···O)	2.72
	Glu166(N—H···O)	2.95
	Gln189(N—H···O)	2.87
	Gln192(N—H···O)	3.18
DB04158 (6-(adenosine tetraphosphate-methyl)-7,8-dihydropterin)	(N—H···O)Glu47	2.80	Thr24, Thr25, Thr26, His41, Cys44, Thr45, Met49, Cys145, Met165, Leu167, Pro168, Asp187, Arg188, Gln189, and Ala191.	–9.958	–110.383
	Asn142(N–H···O)	3.21
	Gly143(N—H···O)	2.97
	(O—H···O)His164	2.51
	(N—H···O)Glu166	3.01
	(O—H···O)Glu166	2.55
	(O—H···O)Glu166	2.99
	(O—H···O)Thr190	2.71
	Thr190(N—H···O)	3.08
	Gln192(N—H···O)	2.65
DB02338(NADPH)	Thr25(O—H···O)	3.12	Leu27, Val42, Thr45, Ser46, Glu47, Met49, Leu141, Ser144, Cys145, His163, His164, Met165, Leu167, Pro168, and Gln192.	–10.303	–100.345
	His41(N—H···O)	2.80
	(O—H···O)His41	3.36
	(O—H···O)Cys44	2.57
	(O—H···O) Asn142	2.63
	(O—H···O) Asn142	2.40
	Gly143(N—H···O)	2.90
	(O—H···O)Glu166	3.01
	(O—H···O)Glu166	2.79
	(O—H···O)Glu166	2.57
	(N—H···O)Arg188	2.97
	Gln189(N—H···N)	3.05
	(N—H···O)Thr190	2.98
DB04983 (Denufosol)	(O—H···O) Thr25	2.88	His41, Met49, Gly138, Ser139, Leu141, Asn142, Ser144, Cys145, His163, His164, Met165, Leu167, Pro168, Gly170, His172, Asp187, Arg188, and Gln189	–11.884	–89.995
	(N—H···O) Thr26	3.08
	Thr26(N—H···O)	2.93
	(O—H···O)Glu47	2.52
	(O—H···O) Asn142	3.08
	Asn142(N—H···O)	2.95
	Gly143(N—H···O)	2.89
	Glu166(N—H···O)	2.99
	Gln189(N—H···O)	3.17
	(N—H···O)Thr190	3.29
DB01753 (−oxo-nicotinamide-adenine dinucleotide phosphate)	(N—H···O)Cys44	2.79	His41, Glu47, Met49, Phe140, Leu141, Gly143, Ser144, Cys145, His163, Met165, Leu167, Pro168, His172, Asp187, and Ala191	–11.154	–89.690
	(N—H···O)Phe140	3.06
	Asn142(O—H···N)	2.79
	Glu166(N—H···N)	3.26
	(O—H···O)Glu166	2.72
	(O—H···O)Gln189	2.87
	(O—H···O)Gln189	2.56