Table 5.

The results obtained from docking of Drugs with 6M0J in site 1.

Drugs	S score (kcal/mol)	RMSD (Å)	Bonds between atoms of compounds and residues of active site 1 of 6M0J
			Atom of compound	Atom of receptor	Involved receptor residues	Type of interaction bond	Distance (Å)	E (kcal/mol)
Chloroquine	−6.8442	1.9853	6-ring	6-ring	Phe 438	pi-pi	3.37	0
Delapril	−7.5271	2.1735	O-31	OE2	Glu 375	H-donor	3.01	−4.5
			O-25	NH2	Arg 514	H-acceptor	3.04	−1.4
			O-26	ZN	Zn 901	metallic	1.96	−2.1
			Zn-901	NE2	His 374		2.4	−3.2
				NE2	His 378		2.27	−5.7
				OE1	Glu 402		2.1	−5.6
				NE2	His 378	ionic	2.27	−11.7
				OE1	Glu 402		2.1	−14.4
				OE2	Glu 402		3.13	−3.7
			6-ring	OH	Tyr 515	Pi-H	3.38	−0.9
				6-ring	Tyr 510	pi-pi	3.93	0
Enalapril	−7.8671	1.9897	O-22	O	Pro 289	H-donor	3.39	−0.8
Enalaprilat	−6.9279	1.8459	O-44 6-ring	NZ	Lys 441	H-acceptor	3.16	−8.4
				6-ring	Phe 438	pi-pi	3.73	0
Hydroxychloroquine	−7.2272	2.1035	6-ring	CB	Phe 438	pi-H	3.82	−0.8
			6-ring	6-ring	Phe 438	pi-pi	3.81	0
Lisinopril	−7.5918	1.3368	N-11	NE2	Gln 442	H-acceptor	3.18	−2.8
			6-ring 6-ring	CA	Asn 290	Pi-H	4.07	−0.8
				N	Ile 291		4.22	−0.9
ORE-1001	−7.3872	1.5557	Cl	O	Leu 410	H-donor	3.49	−0.8
			5-ring	CB	Phe 438	pi-H	4.43	−0.7
			6-ring	6-ring	Phe 438	pi-pi	3.37	0
Perindopril	−6.4327	2.4655	N-26	O	Ile 291	H-donor	3.21	−0.8
Piperaquine	−8.6132	2.3325	6-ring	6-ring	Phe 438	pi-pi	3.35	0
Quinacrine	−8.2350	1.6346	6-ring 6-ring	N	Ile 291	pi-H	4.81	−0.6
				N	Ile 291		3.98	−1.1
Quinacrine Mustard	−7.8570	1.4398	Cl-58	SD	Met 366	H-donor	3.74	−0.4
			6-ring 6-ring	N	Ile 291	pi-H	3.98	−1.4
				6-ring	Phe 438	pi-pi	3.58	0
Ramipril	−7.7464	1.6166	O-58	N	Ile 291	H-acceptor	3.47	−0.8
Ramiprilat	−6.9943	2.4607	O-49	Zn	Zn 901	metallic	2.01	−3.9
			Zn-901	NE2	His 374		2.4	−3.2
				NE2	His 378		2.27	−5.7
				OE1	Glu 402		2.1	−5.6
				NE2	His 378	ionic	2.27	−11.7
				OE1	Glu 402		2.1	−14.4
				OE2	Glu 402		3.13	−3.7