Table 2.

Molecular interactions exhibited by potential drugs with SARS-CoV-2 M^pro. The reference inhibitors are shown in italics.

Compound	Hydrogen bond interactions				Hydrophobic interactions	Van der Waals interactions
	Ligand atom	Amino acid	Amino acid atom	Length (Å)
Ceftaroline fosamil	O2	Thr24	OG1	3.21	Cys44, Ser46, Met49, Met165, Arg188, Gln189, Thr190, Ala191, Gln192	Thr24, Cys44, Thr45, Met49, His164, Met165, Glu166, Pro168, Val186, Asp187, Arg188, Gln189, Ala191, Gln192
	N5	Thr25	OG1	2.92
	O18	His41	NE2	3.14
	O3	Thr45	OG1	3.24
Telaprevir	O1	Gly143	N	3.11	His41, Met49, Asn142, His163, His164, Met165, Arg188, Thr190, Gln192	Thr25, Thr26, leu27, His41, Met49, Phe140, Leu141, Asn142, His163,His164, Met165, Leu167, Pro168, His172, Arg188, Gln189, Thr190, Gln192
	O1	Ser144	N	2.97
	O1	Cys145	N	3.25
	O3	Glu166	O	3.26
	O3	Glu166	N	2.81
N3	O7	Gly143	N	2.92	Leu27, Met49, Cys145, Met165, Pro168, Ala191	Thr25, Thr26, Leu27, His41, Val42, Tyr54, Leu141, Asn142, Cys145, His163, Met165, Leu167, Pro168, Thr190, Ala191, Gln192
	O7	Ser144	N	3.21
	N5	His164	O	3.61
	O8	Glu166	OE1	2.89
	O	Glu166	N	2.78
	N	Glu166	O	2.77
	N	Gln189	O	2.94
	N2	Gln189	O	3.35
Lopinavir	N3	His41	O	2.78	Met49, His164, Met165, Leu167, Pro168, Phe181, Val186	Thr25, Thr26, Leu27, Val42, Ser46, Met49, Leu50, Cys85, Gly143, Cys145, Glu166, Leu167, Pro168, Val186, Asp187, Arg188, Thr190, Ala191, Gln192
	N4	Gln189	OE1	1.73
Ritonavir	N6	Ser46	N	2.41	His41, Met49, Asn142, Gly143, Met165, Pro168	His41, Thr45, Leu50, Asn142, Gly143, Met165, Leu167, Pro168, Asp187, Arg188, Gln189, Thr190, Ala191, Gln192
	O1	Glu166	N	1.91
	N3	Glu166	O	1.98