Table 1.

Interactions, distances and energy parameters of ligands in molecular docking with Mpro SRAS-CoV-2

Compound name	ΔG (kcal/mol)	Hydrogen bonding
		Atom of ligand	Amino acid	Distance (Å)
Parental ligands
ART	− 6.2	O sp2	Lys102	2.96
ARA	− 6.7	O sp2	Arg131	3.02
		O sp2	Thr199	2.88
		O sp2	Thr199	3.16
		O sp3	Asn238	3.12
		O sp2	Tyr239	2.90
THY	− 4.08	O sp2	Tyr239	3.11
Artemisinin–thymoquinone hybrids
T1	− 7.6	O sp2	Lys137	2.96
		O sp2	Thr199	2.94
		O sp3	Tyr239	3.15
T2	− 7.5	O sp2	Lys137	3.04
		O sp3	Thr199	2.93
T3	− 8.3	O sp3	Lys137	3.02
		O sp2	Lys137	3.06
		O sp2	Lys137	3.29
		O sp2	Thr199	2.86
		O sp3	Thr199	3.05
		O sp3	Thr199	3.17
		O sp2	Asn238	2.94
		O sp3	Tyr239	3.08
T4	− 7.7	O sp3	Thr199	2.88
		O sp2	Asn238	3.17
T5	− 7.8	O sp2	Asp197	3.31
		O sp3	Asn238	2.94
		O sp3	Tyr239	2.09
T6	− 8.3	O sp3	Ser158	2.97
T7	− 7.7	–	–	–
Control-ligands
ANK	− 6.2	N sp2	Lys137	3.35
		O sp3	Thr199	2.85
		O sp2	Thr199	2.93
		N sp3	Glu290	3.04
AZT	− 6.9	O sp3	Thr199	3.04
		O sp3	Tyr237	3.85
BRT	− 6.8	N sp2	Thr199	3.10
		N arm	Leu287	3.10
CLQ	− 4.7	–	–	–
RDS	− 6.8	O sp3	Arg131	3.06
		N sp3	Asp197	3.31
			Asn238	3.15
			Tyr239	3.20
			Leu287	3.14
			Asp289	2.85

AZT azithromycin, BRT baricitinib, RDS remdesivir, ANK anakinra, CLQ chloroquine, ART artemisin, ARA artemisin acid, THY thymoquinone