Table 7.

Values for energy from docking estimates of complexes (1–3) with Crystalline phase of COVID-19 (SARS-CoV-2) (6XBH) and breast cancer mutant (3hb5).

Compound	Protein	S (kcal/mol)	moiety	Receptor site	Interaction	Distance (Aο)	E (kcal/mol)
(1)	6XBH	−5.9263	N44	SD MET 49	H-donor	3.69	−1.0
			O47	O GLU 166	H-donor	2.70	−2.0
			N8	5-ring HIS 41	H-Pi	4.34	−1.3
			6-ring	CA PRO 168	Pi-H	4.01	−0.7
(1)	3hb5	−8.5654	N 7	OG1 THR 190	H-acceptor	3.19	−1.3
			O 53	N LEU 95	H-acceptor	3.34	−0.7
			6-ring	CA GLY 13	Pi-H	4.48	−1.2
(2)	6XBH	−7.1820	N44	SD MET 49	H-donor	3.32	0.2
			O47	OD1 ASN 142	H-donor	2.69	−3.8
			O 60	NE2 HIS 163	H-acceptor	3.09	−5.1
(2)	3hb5	−8.0702	O 49	O GLY 186	H-donor	3.14	−1.4
			N 44	CA SER 222	H-acceptor	3.42	−0.7
			O 47	N VAL 188	H-acceptor	3.52	−1.1
			6-ring	CG1 VAL 225	Pi-H	4.67	−0.6
(3)	6XBH	−7.0347	O 47	OE1 GLU 166	H-donor	2.71	−5.8
			O 48	OE2 GLU 166	H-donor	2.57	−4.9
			6-ring	N GLU 166	Pi-H	4.51	−0.6
(3)	3hb5	−7.0581	Cl 46	CB SER 142	H-acceptor	3.34	−1.1
			Cl 46	CB CYS 185	H-acceptor	3.57	−0.9