Table 3.

Summary of hydrogen and non-hydrogen bond interaction between top 10 compounds and 3CL^Pro

PubChem CID	Vander walls	Conventional H-bond	C–H-bond	Unfavorable donor-donor	Unfavorable acceptor-acceptor	Amide–PI Stacked	Pi-alkyl	Alkyl	Pi-sulphur	Pi-cation	Attractive charges
X77	MET165,ASN142, GLN189,HIS164, PRO168,HIS164, SER144,THR25, HIS172,THR26, PHE140,ASP187, ARG188	GLU166,GLY143, HIS41	MET165, ASN142	HIS163	HIS163	LEU41	LEU27, CYS145		MET49
5035	HIS41, TYR54, ARG188, SER46,THR25, HIS164,LEU141, CYS145, ASN142,SER144,HIS163	ASP187						MET49,CYS44
41,145,803	MET49, TYR54, GLN189, ASP187, CYS44, HIS164, ARG188, PRO52, MET165,GLU166,PHE140,SER144, LEU141, GLY143,HIS172						CYS145, HIS163			HIS41
44,405,163	THR45 HIS164, MET165, GLY143,LEU141ASN142,SER144,HIS163 GLU166,CYS145, HIS41,PRO52, TYR54,ARG188	ASP187,SER46	MET49,					MET49,CYS44
101,389,938	ARG188,SER144,HIS164, ASP187	PHE140	LEU141,GLU166,ASN142				CYS145, HIS163	MET165,HIS141
104,946	GLN189, THR190, ARG188, MET165, SER144, GLY143, ASN142, LEU141,PHE140	CYS145									GLU166
5,271,805	PRO52, CYS145, HIS164 TYR54	SER46	MET49				CYS145		MET165		HIS41
10,648,096	ASP187, ARG188, GLN189, MET49,HIS163, PHE140, LEU141	CYS145, SER144								HIS41	GLU166
11,784,736	TYR237, LEU232, ALA234, VAL233, LYS236	TYR54, CYS44
50,986,109	THR25, THY54, ASN142, GLN189, ASP187, GLY143	GLU166					CYS145,MET165, MET49		CYS44
10,096,911	THR190, GLN189, GLN192, LEU167, CYS44, HIS164, ASN142	SER144, GLY153, GLU166, HIS41	ARG188, MET49				HIS163	MET165	CYS44, MET49