TABLE 5.

Docking score and interaction of top five hits against the 3CL^pro.

C. No	Docking score	Ligand	Receptor	Residues	Interaction	Distance	Energy (kcal/mol)
Compound 1	−12.0321	O 4	SG	CYS 145	H-donor	4.06	−0.5
		O 8	SG	CYS 145	H-donor	4.04	−0.8
		O 14	OG	SER 46	H-donor	2.96	−0.6
		C 28	SD	MET 49	H-donor	3.89	−0.8
		O 2	NE2	HIS 41	H-acceptor	3.29	−0.7
		O 8	NE2	HIS 163	H-acceptor	3.05	−0.7
		O 9	NE2	HIS 163	H-acceptor	3.28	−1.8
		O 11	CA	LEU 141	H-acceptor	3.49	−0.6
		6-ring	CA	THR 25	π -H	4.07	−0.6
Compound 2	−11.4527	O 13	SG	CYS 145	H-donor	4.40	−0.7
		O 15	SD	MET 49	H-donor	3.84	−0.5
		O 18	O	THR 26	H-donor	2.86	−1.4
		O 21	OD1	ASN 142	H-donor	2.84	−0.6
		O 25	SD	MET 165	H-donor	3.60	−1.2
		O 12	NE2	HIS 41	H-acceptor	2.96	−0.8
		O 19	NE2	HIS 163	H-acceptor	3.07	−1.9
		6-ring	N	SER 46	π-H	4.24	−1.4
		6-ring	N	THR 90	π-H	4.33	−0.6
Compound 3	−11.2783	O 8	SD	MET 49	H-donor	3.79	−0.5
		O 22	SG	CYS 145	H-donor	3.19	−1.1
		C 26	OE1	GLN 189	H-donor	3.13	−0.9
		O 22	NE2	HIS 41	H-acceptor	3.15	−1.0
		O 23	NE2	HIS 163	H-acceptor	3.19	−1.0
		6-ring	CA	LEU 141	π-H	3.80	−0.5
Compound 4	−10.9628	O 4	O	THR 26	H-donor	2.80	−2.2
		O 6	ND1	HIS 164	H-donor	2.95	−1.8
		O 9	OG1	THR 25	H-donor	3.05	−1.6
		C 13	SD	MET 49	H-donor	3.81	−0.6
		O 5	N	GLY 143	H-acceptor	3.16	−2.7
		6-ring	5-ring	HIS 41	π-π	3.27	−0.0
Compound 5	−10.7164	O 10	OD1	ASN 142	H-donor	3.11	−1.9
		O 15	O	GLN 189	H-donor	3.07	−1.0
		O 18	O	THR 26	H-donor	3.01	−1.8
		C 57	SD	MET 49	H-donor	3.94	−0.6
		O 18	N	THR 26	H-acceptor	2.95	−0.9
		O 30	NE2	HIS 41	H-acceptor	3.10	−0.6
IVERMECTIN	−9.5398	O 5	SG	CYS 145	H-donor	3.77	−0.6
		O 6	O	ASP 187	H-donor	2.91	−0.4
		C 35	SD	MET 165	H-donor	3.81	−0.5
		C 45	SD	MET 49	H-donor	3.49	−0.2
		O 13	ND2	ASN 119	H-acceptor	3.43	−0.6